5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C15H14F2N4O2 — CID 136563873

IUPAC5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCn1nc(C(=O)N2CCC(=O)Nc3ccccc32)cc1C(F)F
InChIInChI=1S/C15H14F2N4O2/c1-20-12(14(16)17)8-10(19-20)15(23)21-7-6-13(22)18-9-4-2-3-5-11(9)21/h2-5,8,14H,6-7H2,1H3,(H,18,22)
InChIKeyDHZKBEAUNPQWHX-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.35
Rot. Bonds2

About 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 136563873) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID136563873
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCn1nc(C(=O)N2CCC(=O)Nc3ccccc32)cc1C(F)F
InChIInChI=1S/C15H14F2N4O2/c1-20-12(14(16)17)8-10(19-20)15(23)21-7-6-13(22)18-9-4-2-3-5-11(9)21/h2-5,8,14H,6-7H2,1H3,(H,18,22)
InChIKeyDHZKBEAUNPQWHX-UHFFFAOYSA-N
XLogP2.35
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluorobenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 3757029
5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11703054
5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 166245500
5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4185483
2,3-dihydroindol-1-yl-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 110336182
1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-2,3-dihydroquinolin-4-one
CID 110618375
5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136528692
5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4012967
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-methylpyrazole-5-carboxylic acid
CID 19579066
4-(4-amino-1,3-dimethylpyrazole-5-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 66121842
5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 21029392
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 136563873) is 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cn1nc(C(=O)N2CCC(=O)Nc3ccccc32)cc1C(F)F.
What is the InChIKey of 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is DHZKBEAUNPQWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-20-12(14(16)17)8-10(19-20)15(23)21-7-6-13(22)18-9-4-2-3-5-11(9)21/h2-5,8,14H,6-7H2,1H3,(H,18,22).
What are the key properties of 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 320.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 136563873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).