2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide

C23H22FN3O — CID 97065618

IUPAC2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide
SMILESC#CC[C@H](NC(=O)Cc1c(C)nn(-c2ccccc2F)c1C)c1ccccc1
InChIInChI=1S/C23H22FN3O/c1-4-10-21(18-11-6-5-7-12-18)25-23(28)15-19-16(2)26-27(17(19)3)22-14-9-8-13-20(22)24/h1,5-9,11-14,21H,10,15H2,2-3H3,(H,25,28)/t21-/m0/s1
InChIKeyCLTCDTCGRVCPPS-NRFANRHFSA-N
MW375.45 g/mol
LogP4.05
Rot. Bonds6

About 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide

2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide (PubChem CID 97065618) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide
PubChem CID97065618
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide
SMILESC#CC[C@H](NC(=O)Cc1c(C)nn(-c2ccccc2F)c1C)c1ccccc1
InChIInChI=1S/C23H22FN3O/c1-4-10-21(18-11-6-5-7-12-18)25-23(28)15-19-16(2)26-27(17(19)3)22-14-9-8-13-20(22)24/h1,5-9,11-14,21H,10,15H2,2-3H3,(H,25,28)/t21-/m0/s1
InChIKeyCLTCDTCGRVCPPS-NRFANRHFSA-N
XLogP4.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 75381923
2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]acetamide
CID 51955488
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 9155603
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18200432
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4-oxo-1H-pyridin-3-yl)acetamide
CID 51120059
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-prop-2-ynylacetamide
CID 46418937
methyl 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 61381036
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 51955980
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide
CID 96539271
2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]acetamide
CID 95786318
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]acetamide
CID 129419034
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 52535876

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide?
The IUPAC name of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide (CID 97065618) is 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide?
The canonical SMILES for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide is C#CC[C@H](NC(=O)Cc1c(C)nn(-c2ccccc2F)c1C)c1ccccc1.
What is the InChIKey of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide?
The InChIKey is CLTCDTCGRVCPPS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-4-10-21(18-11-6-5-7-12-18)25-23(28)15-19-16(2)26-27(17(19)3)22-14-9-8-13-20(22)24/h1,5-9,11-14,21H,10,15H2,2-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide?
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide has a molecular weight of 375.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide is sourced from PubChem (CID 97065618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).