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

C15H14ClFN4O3 — CID 135115943

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(O)CNC2=O
InChIInChI=1S/C15H14ClFN4O3/c16-10-3-8(1-2-11(10)17)5-18-14(23)12-4-13-15(24)19-6-9(22)7-21(13)20-12/h1-4,9,22H,5-7H2,(H,18,23)(H,19,24)
InChIKeyKPXRREODYVMUAB-UHFFFAOYSA-N
MW352.75 g/mol
LogP0.71
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 135115943) has the molecular formula C15H14ClFN4O3 and a molecular weight of 352.75 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID135115943
Molecular FormulaC15H14ClFN4O3
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(O)CNC2=O
InChIInChI=1S/C15H14ClFN4O3/c16-10-3-8(1-2-11(10)17)5-18-14(23)12-4-13-15(24)19-6-9(22)7-21(13)20-12/h1-4,9,22H,5-7H2,(H,18,23)(H,19,24)
InChIKeyKPXRREODYVMUAB-UHFFFAOYSA-N
XLogP0.71
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-hydroxy-4-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 119065316
(7S)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124756534
(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99753891
7-hydroxy-4-oxo-N-[(2-propoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135097153
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110794473
N-[(3-chloro-4-fluorophenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 53167047
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 46921250
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369569
N-[(3-chloro-4-fluorophenyl)methyl]-6-hydrazinylpyridine-2-carboxamide
CID 62533307
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 135115943) is N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(O)CNC2=O.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is KPXRREODYVMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3/c16-10-3-8(1-2-11(10)17)5-18-14(23)12-4-13-15(24)19-6-9(22)7-21(13)20-12/h1-4,9,22H,5-7H2,(H,18,23)(H,19,24).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 352.75 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 135115943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).