N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C16H17FN4O3 — CID 54733961

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN1CCCn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O
InChIInChI=1S/C16H17FN4O3/c1-20-7-2-8-21-13(16(20)24)14(22)12(19-21)15(23)18-9-10-3-5-11(17)6-4-10/h3-6,22H,2,7-9H2,1H3,(H,18,23)
InChIKeyJLLHPIPMXRWOPX-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.13
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 54733961) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID54733961
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN1CCCn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O
InChIInChI=1S/C16H17FN4O3/c1-20-7-2-8-21-13(16(20)24)14(22)12(19-21)15(23)18-9-10-3-5-11(17)6-4-10/h3-6,22H,2,7-9H2,1H3,(H,18,23)
InChIKeyJLLHPIPMXRWOPX-UHFFFAOYSA-N
XLogP1.13
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 54706428
N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-7-(2-methyl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 54698981
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(4-fluorophenyl)methyl]-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135372
5-[(4-fluorophenyl)methyl]-3-hydroxy-N,6-dimethyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 54725391
N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389004
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135932130
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602038
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
N-[(4-fluorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822185
5-fluoro-2-[[[(7S)-3-hydroxy-5-methyl-4-oxo-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
CID 68952640

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 54733961) is N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN1CCCn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is JLLHPIPMXRWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-20-7-2-8-21-13(16(20)24)14(22)12(19-21)15(23)18-9-10-3-5-11(17)6-4-10/h3-6,22H,2,7-9H2,1H3,(H,18,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 332.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 54733961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).