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

C18H22N4O — CID 166277344

IUPAC1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCc1nn(C2CCC2)cc1CN1CCNC(=O)c2ccccc21
InChIInChI=1S/C18H22N4O/c1-13-14(12-22(20-13)15-5-4-6-15)11-21-10-9-19-18(23)16-7-2-3-8-17(16)21/h2-3,7-8,12,15H,4-6,9-11H2,1H3,(H,19,23)
InChIKeyBVYUJEUQZKPSTE-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.67
Rot. Bonds3

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

1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 166277344) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID166277344
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCc1nn(C2CCC2)cc1CN1CCNC(=O)c2ccccc21
InChIInChI=1S/C18H22N4O/c1-13-14(12-22(20-13)15-5-4-6-15)11-21-10-9-19-18(23)16-7-2-3-8-17(16)21/h2-3,7-8,12,15H,4-6,9-11H2,1H3,(H,19,23)
InChIKeyBVYUJEUQZKPSTE-UHFFFAOYSA-N
XLogP2.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 166277344) is 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one is Cc1nn(C2CCC2)cc1CN1CCNC(=O)c2ccccc21.
What is the InChIKey of 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is BVYUJEUQZKPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-14(12-22(20-13)15-5-4-6-15)11-21-10-9-19-18(23)16-7-2-3-8-17(16)21/h2-3,7-8,12,15H,4-6,9-11H2,1H3,(H,19,23).
What are the key properties of 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclobutyl-3-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 166277344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).