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

C22H27N3O3 — CID 122113643

IUPAC1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)N3CC(C(=O)O)CCC3C)c3c2CCC3)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-13-7-10-18(14(2)11-13)25-19-6-4-5-17(19)20(23-25)21(26)24-12-16(22(27)28)9-8-15(24)3/h7,10-11,15-16H,4-6,8-9,12H2,1-3H3,(H,27,28)
InChIKeyFBNIONBQRJMAIN-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.30
Rot. Bonds3

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

1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113643) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113643
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)N3CC(C(=O)O)CCC3C)c3c2CCC3)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-13-7-10-18(14(2)11-13)25-19-6-4-5-17(19)20(23-25)21(26)24-12-16(22(27)28)9-8-15(24)3/h7,10-11,15-16H,4-6,8-9,12H2,1-3H3,(H,27,28)
InChIKeyFBNIONBQRJMAIN-UHFFFAOYSA-N
XLogP3.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-methyl-1-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122113801
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119349631
[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570502
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119466944
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119517635
1-(2,4-dimethylphenyl)-N-methyl-N-piperidin-4-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119441897
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119593617
1-(2,4-dimethylphenyl)-N-(2-methylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 120599177
1-(2,4-dimethylphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 99696325
2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119348886
(3R,4R)-4-cyclopropyl-1-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978343
4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119352765

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid (CID 122113643) is 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)N3CC(C(=O)O)CCC3C)c3c2CCC3)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is FBNIONBQRJMAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13-7-10-18(14(2)11-13)25-19-6-4-5-17(19)20(23-25)21(26)24-12-16(22(27)28)9-8-15(24)3/h7,10-11,15-16H,4-6,8-9,12H2,1-3H3,(H,27,28).
What are the key properties of 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).