4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid

C19H23N3O3 — CID 119352765

IUPAC4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(-n2nc(C(=O)NCCCC(=O)O)c3c2CCC3)c(C)c1
InChIInChI=1S/C19H23N3O3/c1-12-8-9-15(13(2)11-12)22-16-6-3-5-14(16)18(21-22)19(25)20-10-4-7-17(23)24/h8-9,11H,3-7,10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyUBKVVHDOEGRRRW-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.57
Rot. Bonds6

About 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid

4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 119352765) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID119352765
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(-n2nc(C(=O)NCCCC(=O)O)c3c2CCC3)c(C)c1
InChIInChI=1S/C19H23N3O3/c1-12-8-9-15(13(2)11-12)22-16-6-3-5-14(16)18(21-22)19(25)20-10-4-7-17(23)24/h8-9,11H,3-7,10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyUBKVVHDOEGRRRW-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

5-[[1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pentanoic acid
CID 122107817
6-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219866
1-(2-fluoro-4-methylphenyl)-N-[3-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119431145
2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119348886
N-(3-amino-2-methylpropyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119995427
(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368975
3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
CID 119351217
1-(2,4-dimethylphenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 120948985
1-(2-fluoro-4-methylphenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119501486
N-(3-aminopropyl)-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119408402
1-(2,4-dimethylphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 99696325
N-[1-(aminomethyl)cyclopentyl]-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119565639

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid (CID 119352765) is 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid is Cc1ccc(-n2nc(C(=O)NCCCC(=O)O)c3c2CCC3)c(C)c1.
What is the InChIKey of 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is UBKVVHDOEGRRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-8-9-15(13(2)11-12)22-16-6-3-5-14(16)18(21-22)19(25)20-10-4-7-17(23)24/h8-9,11H,3-7,10H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid?
4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119352765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).