7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C20H17ClN4O — CID 46945627

IUPAC7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccccc1CC1N=C(c2cn[nH]c2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C20H17ClN4O/c1-12-4-2-3-5-13(12)8-18-20(26)25-17-7-6-15(21)9-16(17)19(24-18)14-10-22-23-11-14/h2-7,9-11,18H,8H2,1H3,(H,22,23)(H,25,26)
InChIKeyQTQULDXDHVSENS-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.77
Rot. Bonds3

About 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46945627) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46945627
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccccc1CC1N=C(c2cn[nH]c2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C20H17ClN4O/c1-12-4-2-3-5-13(12)8-18-20(26)25-17-7-6-15(21)9-16(17)19(24-18)14-10-22-23-11-14/h2-7,9-11,18H,8H2,1H3,(H,22,23)(H,25,26)
InChIKeyQTQULDXDHVSENS-UHFFFAOYSA-N
XLogP3.77
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
5-(1-acetylpyrazol-4-yl)-7-chloro-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46945629
7-chloro-3-[(2-chlorophenyl)methyl]-5-[6-(dimethylamino)-3-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46946839
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 50992446
4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide
CID 46945240
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
2-amino-N-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]acetamide
CID 46946834
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46945627) is 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccccc1CC1N=C(c2cn[nH]c2)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is QTQULDXDHVSENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-12-4-2-3-5-13(12)8-18-20(26)25-17-7-6-15(21)9-16(17)19(24-18)14-10-22-23-11-14/h2-7,9-11,18H,8H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 364.84 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46945627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).