dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide

C84H100B3I3K2N12O20 — CID 159875005

IUPACdipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide
SMILESCCOC(=O)c1cn(C2CC2)nc1-c1ccccc1.CCOC(=O)c1cn(C2CC2)nc1I.CCOC(=O)c1cn(CC2CC2)nc1-c1ccccc1.CCOC(=O)c1cn(CC2CC2)nc1I.CCOC(=O)c1cn[nH]c1I.O=C(O)c1cn(C2CC2)nc1-c1ccccc1.OB(O)C1CC1.OB(O)c1ccccc1.OB(O)c1ccccc1.[K+].[K+].[OH-].[OH-]
InChIInChI=1S/C16H18N2O2.C15H16N2O2.C13H12N2O2.C10H13IN2O2.C9H11IN2O2.2C6H7BO2.C6H7IN2O2.C3H7BO2.2K.2H2O/c1-2-20-16(19)14-11-18(10-12-8-9-12)17-15(14)13-6-4-3-5-7-13;1-2-19-15(18)13-10-17(12-8-9-12)16-14(13)11-6-4-3-5-7-11;16-13(17)11-8-15(10-6-7-10)14-12(11)9-4-2-1-3-5-9;1-2-15-10(14)8-6-13(12-9(8)11)5-7-3-4-7;1-2-14-9(13)7-5-12(6-3-4-6)11-8(7)10;2*8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;5-4(6)3-1-2-3;;;;/h3-7,11-12H,2,8-10H2,1H3;3-7,10,12H,2,8-9H2,1H3;1-5,8,10H,6-7H2,(H,16,17);6-7H,2-5H2,1H3;5-6H,2-4H2,1H3;2*1-5,8-9H;3H,2H2,1H3,(H,8,9);3,5-6H,1-2H2;;;2*1H2/q;;;;;;;;;2*+1;;/p-2
InChIKeyNSUFXXZMJOFXCY-UHFFFAOYSA-L
MW2089.13 g/mol
LogP6.06
Rot. Bonds24

About dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide

dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide (PubChem CID 159875005) has the molecular formula C84H100B3I3K2N12O20 and a molecular weight of 2089.13 g/mol. Its IUPAC name is dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide.

Molecular Properties

Compound Namedipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide
PubChem CID159875005
Molecular FormulaC84H100B3I3K2N12O20
Molecular Weight2089.13 g/mol
Exact Mass2088.39
IUPAC Namedipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide
SMILESCCOC(=O)c1cn(C2CC2)nc1-c1ccccc1.CCOC(=O)c1cn(C2CC2)nc1I.CCOC(=O)c1cn(CC2CC2)nc1-c1ccccc1.CCOC(=O)c1cn(CC2CC2)nc1I.CCOC(=O)c1cn[nH]c1I.O=C(O)c1cn(C2CC2)nc1-c1ccccc1.OB(O)C1CC1.OB(O)c1ccccc1.OB(O)c1ccccc1.[K+].[K+].[OH-].[OH-]
InChIInChI=1S/C16H18N2O2.C15H16N2O2.C13H12N2O2.C10H13IN2O2.C9H11IN2O2.2C6H7BO2.C6H7IN2O2.C3H7BO2.2K.2H2O/c1-2-20-16(19)14-11-18(10-12-8-9-12)17-15(14)13-6-4-3-5-7-13;1-2-19-15(18)13-10-17(12-8-9-12)16-14(13)11-6-4-3-5-7-11;16-13(17)11-8-15(10-6-7-10)14-12(11)9-4-2-1-3-5-9;1-2-15-10(14)8-6-13(12-9(8)11)5-7-3-4-7;1-2-14-9(13)7-5-12(6-3-4-6)11-8(7)10;2*8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;5-4(6)3-1-2-3;;;;/h3-7,11-12H,2,8-10H2,1H3;3-7,10,12H,2,8-9H2,1H3;1-5,8,10H,6-7H2,(H,16,17);6-7H,2-5H2,1H3;5-6H,2-4H2,1H3;2*1-5,8-9H;3H,2H2,1H3,(H,8,9);3,5-6H,1-2H2;;;2*1H2/q;;;;;;;;;2*+1;;/p-2
InChIKeyNSUFXXZMJOFXCY-UHFFFAOYSA-L
XLogP6.06
TPSA467.96 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.13
LogP ≤ 56.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide
CID 159005845
Potassium;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;ethyl 1-methyl-3-phenylpyrazole-4-carboxylate;1-methyl-3-phenylpyrazole-4-carboxylic acid;phenylboronic acid;hydroxide
CID 161711929
dipotassium;ethyl 1-ethyl-3-phenylpyrazole-4-carboxylate;bis(ethyl 3-iodo-1-propan-2-ylpyrazole-4-carboxylate);ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 3-phenyl-1-propan-2-ylpyrazole-4-carboxylate;1-ethyl-3-phenylpyrazole-4-carboxylic acid;methanol;phenylboronic acid;3-phenyl-1-propan-2-ylpyrazole-4-carboxylic acid;dihydroxide
CID 167625794
lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate
CID 167658176

Frequently Asked Questions

What is the IUPAC name of dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide?
The IUPAC name of dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide (CID 159875005) is dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide.
What is the SMILES notation for dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide?
The canonical SMILES for dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide is CCOC(=O)c1cn(C2CC2)nc1-c1ccccc1.CCOC(=O)c1cn(C2CC2)nc1I.CCOC(=O)c1cn(CC2CC2)nc1-c1ccccc1.CCOC(=O)c1cn(CC2CC2)nc1I.CCOC(=O)c1cn[nH]c1I.O=C(O)c1cn(C2CC2)nc1-c1ccccc1.OB(O)C1CC1.OB(O)c1ccccc1.OB(O)c1ccccc1.[K+].[K+].[OH-].[OH-].
What is the InChIKey of dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide?
The InChIKey is NSUFXXZMJOFXCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18N2O2.C15H16N2O2.C13H12N2O2.C10H13IN2O2.C9H11IN2O2.2C6H7BO2.C6H7IN2O2.C3H7BO2.2K.2H2O/c1-2-20-16(19)14-11-18(10-12-8-9-12)17-15(14)13-6-4-3-5-7-13;1-2-19-15(18)13-10-17(12-8-9-12)16-14(13)11-6-4-3-5-7-11;16-13(17)11-8-15(10-6-7-10)14-12(11)9-4-2-1-3-5-9;1-2-15-10(14)8-6-13(12-9(8)11)5-7-3-4-7;1-2-14-9(13)7-5-12(6-3-4-6)11-8(7)10;2*8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;5-4(6)3-1-2-3;;;;/h3-7,11-12H,2,8-10H2,1H3;3-7,10,12H,2,8-9H2,1H3;1-5,8,10H,6-7H2,(H,16,17);6-7H,2-5H2,1H3;5-6H,2-4H2,1H3;2*1-5,8-9H;3H,2H2,1H3,(H,8,9);3,5-6H,1-2H2;;;2*1H2/q;;;;;;;;;2*+1;;/p-2.
What are the key properties of dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide?
dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide has a molecular weight of 2089.13 g/mol, XLogP of 6.06, 24 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide is sourced from PubChem (CID 159875005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).