1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide

C17H19FN4O3 — CID 166314168

IUPAC1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide
SMILESCN1CCCC[C@@H](NC(=O)c2nn(-c3cccc(F)c3)cc2O)C1=O
InChIInChI=1S/C17H19FN4O3/c1-21-8-3-2-7-13(17(21)25)19-16(24)15-14(23)10-22(20-15)12-6-4-5-11(18)9-12/h4-6,9-10,13,23H,2-3,7-8H2,1H3,(H,19,24)/t13-/m1/s1
InChIKeyAGBASSSGJLXSAQ-CYBMUJFWSA-N
MW346.36 g/mol
LogP1.46
Rot. Bonds3

About 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide

1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide (PubChem CID 166314168) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide
PubChem CID166314168
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide
SMILESCN1CCCC[C@@H](NC(=O)c2nn(-c3cccc(F)c3)cc2O)C1=O
InChIInChI=1S/C17H19FN4O3/c1-21-8-3-2-7-13(17(21)25)19-16(24)15-14(23)10-22(20-15)12-6-4-5-11(18)9-12/h4-6,9-10,13,23H,2-3,7-8H2,1H3,(H,19,24)/t13-/m1/s1
InChIKeyAGBASSSGJLXSAQ-CYBMUJFWSA-N
XLogP1.46
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-fluorophenyl)-4-hydroxypyrazole-3-carbonyl]-3,5-dimethylimidazolidin-4-one
CID 166240036
4-[[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 75429283
N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
CID 53384979
1-(4-fluorophenyl)-4-hydroxy-N-(4-hydroxycyclohexyl)pyrazole-3-carboxamide
CID 110013646
1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid
CID 82131402
2-methoxy-N-(1-methyl-2-oxoazepan-3-yl)benzamide
CID 53384965
2-amino-4-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 106249453
N-[2-(aminomethyl)cyclopentyl]-1-(4-fluorophenyl)-4-hydroxypyrazole-3-carboxamide
CID 167856111
[1-(3-fluorophenyl)pyrazol-3-yl]-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428155
1-(3-fluorophenyl)-4-phenylpyrazole-3-carboxylic acid
CID 21418433
N'-(cyclohex-3-ene-1-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 51276609
N-cyclohexyl-4-[1-(3-fluorophenyl)pyrazole-3-carbonyl]piperazine-1-carboxamide
CID 47924929

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide (CID 166314168) is 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide is CN1CCCC[C@@H](NC(=O)c2nn(-c3cccc(F)c3)cc2O)C1=O.
What is the InChIKey of 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The InChIKey is AGBASSSGJLXSAQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-21-8-3-2-7-13(17(21)25)19-16(24)15-14(23)10-22(20-15)12-6-4-5-11(18)9-12/h4-6,9-10,13,23H,2-3,7-8H2,1H3,(H,19,24)/t13-/m1/s1.
What are the key properties of 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-hydroxy-N-[(3R)-1-methyl-2-oxoazepan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 166314168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).