(2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide

C22H22FN3O — CID 93005130

IUPAC(2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1c(-c2cccc(F)c2)n[nH]c1C1CC1)c1ccccc1
InChIInChI=1S/C22H22FN3O/c1-2-18(14-7-4-3-5-8-14)22(27)24-21-19(15-11-12-15)25-26-20(21)16-9-6-10-17(23)13-16/h3-10,13,15,18H,2,11-12H2,1H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyZBHGNQJQBMROMG-SFHVURJKSA-N
MW363.44 g/mol
LogP5.23
Rot. Bonds6

About (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide

(2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide (PubChem CID 93005130) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
PubChem CID93005130
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1c(-c2cccc(F)c2)n[nH]c1C1CC1)c1ccccc1
InChIInChI=1S/C22H22FN3O/c1-2-18(14-7-4-3-5-8-14)22(27)24-21-19(15-11-12-15)25-26-20(21)16-9-6-10-17(23)13-16/h3-10,13,15,18H,2,11-12H2,1H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyZBHGNQJQBMROMG-SFHVURJKSA-N
XLogP5.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
CID 42686286
(2S)-N-[5-cyclopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
CID 93005058
(2R)-N-[3-(3-fluorophenyl)-5-propyl-1H-pyrazol-4-yl]-2-phenylbutanamide
CID 93005134
1-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-phenylurea
CID 42874338
1-(3-chlorophenyl)-3-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]urea
CID 42874339
(2S)-N-[2-(3-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-phenylbutanamide
CID 93016914
N-(5-cyclopropyl-3-phenyl-1H-pyrazol-4-yl)-2-methoxyacetamide
CID 42687630
N-[3-(3-chlorophenyl)-5-cyclopropyl-1H-pyrazol-4-yl]-2,4-difluorobenzamide
CID 42685595
N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 138989784
N-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)-2-phenylbutanamide
CID 42687275
(2S)-N-(3,5-difluorophenyl)-2-phenylbutanamide
CID 7369071
N-(2,6-dimethylphenyl)-2-phenylbutanamide
CID 4117919

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide (CID 93005130) is (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1c(-c2cccc(F)c2)n[nH]c1C1CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide?
The InChIKey is ZBHGNQJQBMROMG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-2-18(14-7-4-3-5-8-14)22(27)24-21-19(15-11-12-15)25-26-20(21)16-9-6-10-17(23)13-16/h3-10,13,15,18H,2,11-12H2,1H3,(H,24,27)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide?
(2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide has a molecular weight of 363.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide is sourced from PubChem (CID 93005130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).