4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

C21H22F3N3O3 — CID 162795930

IUPAC4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1
InChIInChI=1S/C21H22F3N3O3/c1-12-20(14-3-6-16(11-14)25-18(28)9-10-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16+/m0/s1
InChIKeyHBLMQBGHLPYHCN-GOEBONIOSA-N
MW421.42 g/mol
LogP3.90
Rot. Bonds6

About 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (PubChem CID 162795930) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
PubChem CID162795930
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1
InChIInChI=1S/C21H22F3N3O3/c1-12-20(14-3-6-16(11-14)25-18(28)9-10-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16+/m0/s1
InChIKeyHBLMQBGHLPYHCN-GOEBONIOSA-N
XLogP3.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 162795933
2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
CID 162796035
5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74451213
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]benzenesulfonamide
CID 40777672
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
2-[2-[[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
CID 162926186
5-[[4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74737021
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
CID 26743419
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 74735034
(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 162918310

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (CID 162795930) is 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is HBLMQBGHLPYHCN-GOEBONIOSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12-20(14-3-6-16(11-14)25-18(28)9-10-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16+/m0/s1.
What are the key properties of 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 421.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162795930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).