2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride

C22H25ClN4O — CID 163329574

IUPAC2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
SMILESCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-14-17(13-15-9-11-16(12-10-15)22(2,3)4)20(27)26(25-14)21-23-18-7-5-6-8-19(18)24-21;/h5-12,25H,13H2,1-4H3,(H,23,24);1H
InChIKeyIJNUZSBKFAVOGX-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.66
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride

2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride (PubChem CID 163329574) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
PubChem CID163329574
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
SMILESCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-14-17(13-15-9-11-16(12-10-15)22(2,3)4)20(27)26(25-14)21-23-18-7-5-6-8-19(18)24-21;/h5-12,25H,13H2,1-4H3,(H,23,24);1H
InChIKeyIJNUZSBKFAVOGX-UHFFFAOYSA-N
XLogP4.66
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride 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 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride (CID 163329574) is 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride is Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
The InChIKey is IJNUZSBKFAVOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-14-17(13-15-9-11-16(12-10-15)22(2,3)4)20(27)26(25-14)21-23-18-7-5-6-8-19(18)24-21;/h5-12,25H,13H2,1-4H3,(H,23,24);1H.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 163329574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).