N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C18H19FN4O — CID 40660594

IUPACN-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1cnn(-c2cccc(F)c2)c1-n1cccc1
InChIInChI=1S/C18H19FN4O/c1-3-13(2)21-17(24)16-12-20-23(15-8-6-7-14(19)11-15)18(16)22-9-4-5-10-22/h4-13H,3H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyMIXKEPLVEAIRMU-ZDUSSCGKSA-N
MW326.38 g/mol
LogP3.33
Rot. Bonds5

About N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 40660594) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID40660594
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC NameN-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1cnn(-c2cccc(F)c2)c1-n1cccc1
InChIInChI=1S/C18H19FN4O/c1-3-13(2)21-17(24)16-12-20-23(15-8-6-7-14(19)11-15)18(16)22-9-4-5-10-22/h4-13H,3H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyMIXKEPLVEAIRMU-ZDUSSCGKSA-N
XLogP3.33
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598
N-butan-2-yl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936756
1-(3-fluorophenyl)-N-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936933
N-cyclopentyl-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936868
N-(2-bromophenyl)-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936864
N-butan-2-yl-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46671572
N-(3-acetamidophenyl)-1-(3,5-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51053411
N-(4-fluorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936831
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
CID 95086934
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 46261236

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 40660594) is N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is CC[C@H](C)NC(=O)c1cnn(-c2cccc(F)c2)c1-n1cccc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is MIXKEPLVEAIRMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-3-13(2)21-17(24)16-12-20-23(15-8-6-7-14(19)11-15)18(16)22-9-4-5-10-22/h4-13H,3H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 40660594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).