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

C21H24ClN3O4 — CID 162926186

IUPAC2-[2-[[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
SMILESCc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](NC(=O)COCC(=O)O)C3)c2C)cc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-12-4-7-17(9-18(12)22)25-14(3)21(13(2)24-25)15-5-6-16(8-15)23-19(26)10-29-11-20(27)28/h4-7,9,15-16H,8,10-11H2,1-3H3,(H,23,26)(H,27,28)/t15-,16+/m0/s1
InChIKeyLGKKPXRHFVMIOU-JKSUJKDBSA-N
MW417.89 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 162926186) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID162926186
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-[2-[[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
SMILESCc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](NC(=O)COCC(=O)O)C3)c2C)cc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-12-4-7-17(9-18(12)22)25-14(3)21(13(2)24-25)15-5-6-16(8-15)23-19(26)10-29-11-20(27)28/h4-7,9,15-16H,8,10-11H2,1-3H3,(H,23,26)(H,27,28)/t15-,16+/m0/s1
InChIKeyLGKKPXRHFVMIOU-JKSUJKDBSA-N
XLogP3.08
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
CID 26743419
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
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
5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74451213
5-[[4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74737021
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
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
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
1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 40780414
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 55792337
2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 163084866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](NC(=O)COCC(=O)O)C3)c2C)cc1Cl.
What is the InChIKey of 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?
The InChIKey is LGKKPXRHFVMIOU-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-12-4-7-17(9-18(12)22)25-14(3)21(13(2)24-25)15-5-6-16(8-15)23-19(26)10-29-11-20(27)28/h4-7,9,15-16H,8,10-11H2,1-3H3,(H,23,26)(H,27,28)/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162926186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).