1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C20H20N4O — CID 167808816

IUPAC1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESO=C1NCCN(Cc2ccnn2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N4O/c25-20-18-8-4-5-9-19(18)23(13-12-21-20)15-17-10-11-22-24(17)14-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,21,25)
InChIKeyLEUKJTDRDPFTJK-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one

1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 167808816) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID167808816
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESO=C1NCCN(Cc2ccnn2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N4O/c25-20-18-8-4-5-9-19(18)23(13-12-21-20)15-17-10-11-22-24(17)14-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,21,25)
InChIKeyLEUKJTDRDPFTJK-UHFFFAOYSA-N
XLogP2.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 136520306
1-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 167802529
1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 166277344
1-(2-benzylpyrazol-3-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 72888153
[(1Z)-1-(1-benzyl-3,4-dihydro-2H-1,4-benzodiazepin-5-ylidene)-2-fluoroethyl]hydrazine
CID 145241433
1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 166252052
1-benzyl-8-(2H-pyrazolo[3,4-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
CID 170745714
2-benzyl-3-oxopyridazine-4-carboxylic acid
CID 97181365
4-[(2-ethylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 91648376
1-benzyl-8-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
CID 170745747
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
1-benzyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 141188188

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 167808816) is 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one is O=C1NCCN(Cc2ccnn2Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is LEUKJTDRDPFTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c25-20-18-8-4-5-9-19(18)23(13-12-21-20)15-17-10-11-22-24(17)14-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,21,25).
What are the key properties of 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 332.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 167808816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).