5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid

C22H21N3O3 — CID 157010570

IUPAC5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-24(2)21(26)17-7-3-5-15(11-17)16-6-4-8-18(12-16)25-20(14-9-10-14)19(13-23-25)22(27)28/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
InChIKeyHPTUBKDOPRIRSX-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.82
Rot. Bonds5

About 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 157010570) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID157010570
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-24(2)21(26)17-7-3-5-15(11-17)16-6-4-8-18(12-16)25-20(14-9-10-14)19(13-23-25)22(27)28/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
InChIKeyHPTUBKDOPRIRSX-UHFFFAOYSA-N
XLogP3.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
Keap1-Nrf2-IN-3
CID 126754534
5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 22267908
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
example 8 (cis racemate) [WO2017060855A1]
CID 139030534
5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754491
1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
CID 129024631
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
5-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 3245523

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid (CID 157010570) is 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid is CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1.
What is the InChIKey of 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is HPTUBKDOPRIRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)21(26)17-7-3-5-15(11-17)16-6-4-8-18(12-16)25-20(14-9-10-14)19(13-23-25)22(27)28/h3-8,11-14H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.82, 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-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 157010570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).