potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide

C45H56BrKN6O7 — CID 157394827

IUPACpotassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.CCOC(=O)c1cc(C)nn1Cc1ccc(C)cc1.Cc1ccc(CBr)cc1.[K+].[OH-]
InChIInChI=1S/2C15H18N2O2.C8H9Br.C7H10N2O2.K.H2O/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-9-12(3)16-17(14)10-13-7-5-11(2)6-8-13;1-7-2-4-8(6-9)5-3-7;1-3-11-7(10)6-4-5(2)8-9-6;;/h2*5-9H,4,10H2,1-3H3;2-5H,6H2,1H3;4H,3H2,1-2H3,(H,8,9);;1H2/q;;;;+1;/p-1
InChIKeyLYIVDVMFOKXGSZ-UHFFFAOYSA-M
MW911.98 g/mol
LogP6.06
Rot. Bonds11

About potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide

potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide (PubChem CID 157394827) has the molecular formula C45H56BrKN6O7 and a molecular weight of 911.98 g/mol. Its IUPAC name is potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide.

Molecular Properties

Compound Namepotassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
PubChem CID157394827
Molecular FormulaC45H56BrKN6O7
Molecular Weight911.98 g/mol
Exact Mass910.30
IUPAC Namepotassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.CCOC(=O)c1cc(C)nn1Cc1ccc(C)cc1.Cc1ccc(CBr)cc1.[K+].[OH-]
InChIInChI=1S/2C15H18N2O2.C8H9Br.C7H10N2O2.K.H2O/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-9-12(3)16-17(14)10-13-7-5-11(2)6-8-13;1-7-2-4-8(6-9)5-3-7;1-3-11-7(10)6-4-5(2)8-9-6;;/h2*5-9H,4,10H2,1-3H3;2-5H,6H2,1H3;4H,3H2,1-2H3,(H,8,9);;1H2/q;;;;+1;/p-1
InChIKeyLYIVDVMFOKXGSZ-UHFFFAOYSA-M
XLogP6.06
TPSA173.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide?
The IUPAC name of potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide (CID 157394827) is potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide.
What is the SMILES notation for potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide?
The canonical SMILES for potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide is CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.CCOC(=O)c1cc(C)nn1Cc1ccc(C)cc1.Cc1ccc(CBr)cc1.[K+].[OH-].
What is the InChIKey of potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide?
The InChIKey is LYIVDVMFOKXGSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H18N2O2.C8H9Br.C7H10N2O2.K.H2O/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-9-12(3)16-17(14)10-13-7-5-11(2)6-8-13;1-7-2-4-8(6-9)5-3-7;1-3-11-7(10)6-4-5(2)8-9-6;;/h2*5-9H,4,10H2,1-3H3;2-5H,6H2,1H3;4H,3H2,1-2H3,(H,8,9);;1H2/q;;;;+1;/p-1.
What are the key properties of potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide?
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide has a molecular weight of 911.98 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide is sourced from PubChem (CID 157394827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).