5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid

C26H33N3O3 — CID 126749394

IUPAC5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
SMILESCC1(C)CCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIInChI=1S/C26H33N3O3/c1-26(2)12-5-13-28(26)24(30)20-8-3-6-18(14-20)19-7-4-9-21(15-19)29-23(17-10-11-17)22(16-27-29)25(31)32/h4,7,9,15-18,20H,3,5-6,8,10-14H2,1-2H3,(H,31,32)
InChIKeyUSSQBFRLEKLNDG-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.12
Rot. Bonds5

About 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126749394) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID126749394
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
SMILESCC1(C)CCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIInChI=1S/C26H33N3O3/c1-26(2)12-5-13-28(26)24(30)20-8-3-6-18(14-20)19-7-4-9-21(15-19)29-23(17-10-11-17)22(16-27-29)25(31)32/h4,7,9,15-18,20H,3,5-6,8,10-14H2,1-2H3,(H,31,32)
InChIKeyUSSQBFRLEKLNDG-UHFFFAOYSA-N
XLogP5.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1-[3-[(1R)-3-(dimethylcarbamoyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 139318399
5-cyclopropyl-1-[3-[3-(2-propylpiperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
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5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
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ethyl 5-cyclopropyl-1-[3-[(1R,3R)-3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)cyclohexyl]phenyl]pyrazole-4-carboxylate
CID 129024687
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 63173747
(5-cyclopropyl-1-phenylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 39992588
5-cyclopentyl-1-[3-[3-(dimethylcarbamoyl)-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
CID 126753983
1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 155884479
5-cyclohexyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 82361439

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid (CID 126749394) is 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid is CC1(C)CCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1.
What is the InChIKey of 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is USSQBFRLEKLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-26(2)12-5-13-28(26)24(30)20-8-3-6-18(14-20)19-7-4-9-21(15-19)29-23(17-10-11-17)22(16-27-29)25(31)32/h4,7,9,15-18,20H,3,5-6,8,10-14H2,1-2H3,(H,31,32).
What are the key properties of 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126749394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).