4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

C24H31N3O3 — CID 40777718

IUPAC4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1
InChIInChI=1S/C24H31N3O3/c1-15-23(17-6-9-19(14-17)25-21(28)12-13-22(29)30)16(2)27(26-15)20-10-7-18(8-11-20)24(3,4)5/h6-11,17,19H,12-14H2,1-5H3,(H,25,28)(H,29,30)/t17-,19-/m1/s1
InChIKeyQPYBOTJVQJDQIZ-IEBWSBKVSA-N
MW409.53 g/mol
LogP4.18
Rot. Bonds6

About 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (PubChem CID 40777718) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
PubChem CID40777718
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1
InChIInChI=1S/C24H31N3O3/c1-15-23(17-6-9-19(14-17)25-21(28)12-13-22(29)30)16(2)27(26-15)20-10-7-18(8-11-20)24(3,4)5/h6-11,17,19H,12-14H2,1-5H3,(H,25,28)(H,29,30)/t17-,19-/m1/s1
InChIKeyQPYBOTJVQJDQIZ-IEBWSBKVSA-N
XLogP4.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.18
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

N-benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamide
CID 649887
1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
CID 28960230
2-[1-[[4-(2,2-Dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071685
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-[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
4-[(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 3244050
5-[[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 25390044
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
CID 40777682

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (CID 40777718) is 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is Cc1nn(-c2ccc(C(C)(C)C)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-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is QPYBOTJVQJDQIZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15-23(17-6-9-19(14-17)25-21(28)12-13-22(29)30)16(2)27(26-15)20-10-7-18(8-11-20)24(3,4)5/h6-11,17,19H,12-14H2,1-5H3,(H,25,28)(H,29,30)/t17-,19-/m1/s1.
What are the key properties of 4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 409.53 g/mol, XLogP of 4.18, 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-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 40777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).