N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide

C22H22FN3O2 — CID 97145584

IUPACN-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
SMILESCc1c([C@H](C)NC(=O)CCC(=O)c2ccccc2)cnn1-c1cccc(F)c1
InChIInChI=1S/C22H22FN3O2/c1-15(25-22(28)12-11-21(27)17-7-4-3-5-8-17)20-14-24-26(16(20)2)19-10-6-9-18(23)13-19/h3-10,13-15H,11-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyMWBMXFUIMKOXFP-HNNXBMFYSA-N
MW379.44 g/mol
LogP4.16
Rot. Bonds7

About N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide

N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide (PubChem CID 97145584) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
PubChem CID97145584
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
SMILESCc1c([C@H](C)NC(=O)CCC(=O)c2ccccc2)cnn1-c1cccc(F)c1
InChIInChI=1S/C22H22FN3O2/c1-15(25-22(28)12-11-21(27)17-7-4-3-5-8-17)20-14-24-26(16(20)2)19-10-6-9-18(23)13-19/h3-10,13-15H,11-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyMWBMXFUIMKOXFP-HNNXBMFYSA-N
XLogP4.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-fluoro-2-methylphenyl)-N-[(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
CID 97152826
N-[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 97156505
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
CID 45185399
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
CID 47023026
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-(methoxymethyl)thiophene-2-carboxamide
CID 42121834
3-(2,6-dimethylphenoxy)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]propanamide
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N-[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-(1H-imidazol-2-yl)benzamide
CID 25287126
N-[(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-3-[(2R)-oxan-2-yl]propanamide
CID 97212156
N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45220458
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
CID 43057430
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide (CID 97145584) is N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide is Cc1c([C@H](C)NC(=O)CCC(=O)c2ccccc2)cnn1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide?
The InChIKey is MWBMXFUIMKOXFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15(25-22(28)12-11-21(27)17-7-4-3-5-8-17)20-14-24-26(16(20)2)19-10-6-9-18(23)13-19/h3-10,13-15H,11-12H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide?
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide has a molecular weight of 379.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 97145584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).