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

C21H22F3N3O3 — CID 40777679

IUPAC4-[[(1S,4S)-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-/m1/s1
InChIKeyHBLMQBGHLPYHCN-GDBMZVCRSA-N
MW421.42 g/mol
LogP3.90
Rot. Bonds6

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

4-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (PubChem CID 40777679) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[[(1S,4S)-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,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
PubChem CID40777679
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name4-[[(1S,4S)-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-/m1/s1
InChIKeyHBLMQBGHLPYHCN-GDBMZVCRSA-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'}

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

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Related Compounds

n-({4-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]phenyl}methyl)propanamide
CID 50992932
N-benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamide
CID 649887
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
CID 40777669
2-[1-[[4-(2,2-Dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071685
2-[3,5-Dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071744
2-[1-[[4-(Cyclobutanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071776
2-[3,5-Diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071785
2-[3,5-Diethyl-1-[[4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071799
2-[1-[[4-(Cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071842
2-[1-[[4-(Cyclobutanecarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68263398
2-[3,5-Dimethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 68263399
2-[1-[[4-(Cyclohexanecarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68263404

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S)-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,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (CID 40777679) is 4-[[(1S,4S)-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,4S)-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,4S)-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,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is HBLMQBGHLPYHCN-GDBMZVCRSA-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-/m1/s1.
What are the key properties of 4-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
4-[[(1S,4S)-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,4S)-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 40777679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).