[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid

C36H40B2N10O8 — CID 161278300

IUPAC[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
SMILESCCOC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.CCOC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1
InChIInChI=1S/2C18H20BN5O4/c2*1-3-28-18(25)15-9-20-24(12-6-4-5-11(7-12)19(26)27)17(15)14-8-13(14)16-10-23(2)22-21-16/h2*4-7,9-10,13-14,26-27H,3,8H2,1-2H3/t2*13-,14-/m10/s1
InChIKeyVESTVLAJQBTCFD-ATLWNKLRSA-N
MW762.40 g/mol
LogP0.26
Rot. Bonds12

About [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid

[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid (PubChem CID 161278300) has the molecular formula C36H40B2N10O8 and a molecular weight of 762.40 g/mol. Its IUPAC name is [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
PubChem CID161278300
Molecular FormulaC36H40B2N10O8
Molecular Weight762.40 g/mol
Exact Mass762.32
IUPAC Name[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
SMILESCCOC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.CCOC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1
InChIInChI=1S/2C18H20BN5O4/c2*1-3-28-18(25)15-9-20-24(12-6-4-5-11(7-12)19(26)27)17(15)14-8-13(14)16-10-23(2)22-21-16/h2*4-7,9-10,13-14,26-27H,3,8H2,1-2H3/t2*13-,14-/m10/s1
InChIKeyVESTVLAJQBTCFD-ATLWNKLRSA-N
XLogP0.26
TPSA230.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.40
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid with MolForge

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Related Compounds

ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129024880
Ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135343994
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 140918716
Ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749278
Methyl 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-(3-oxocyclohexyl)phenyl]pyrazole-4-carboxylate
CID 126749302
tert-butyl 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylate
CID 126749303
methyl 1-[3-[(3R)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749316
ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749335
5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 126749357
methyl 1-[3-[3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749359
3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid
CID 126749368
ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749373

Frequently Asked Questions

What is the IUPAC name of [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?
The IUPAC name of [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid (CID 161278300) is [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?
The canonical SMILES for [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid is CCOC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.CCOC(=O)c1cnn(-c2cccc(B(O)O)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1.
What is the InChIKey of [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?
The InChIKey is VESTVLAJQBTCFD-ATLWNKLRSA-N. The full InChI is InChI=1S/2C18H20BN5O4/c2*1-3-28-18(25)15-9-20-24(12-6-4-5-11(7-12)19(26)27)17(15)14-8-13(14)16-10-23(2)22-21-16/h2*4-7,9-10,13-14,26-27H,3,8H2,1-2H3/t2*13-,14-/m10/s1.
What are the key properties of [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid?
[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid has a molecular weight of 762.40 g/mol, XLogP of 0.26, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-ethoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid is sourced from PubChem (CID 161278300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).