1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid

C15H13N3O2 — CID 46261236

IUPAC1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
SMILESCc1cccc(-n2ncc(C(=O)O)c2-n2cccc2)c1
InChIInChI=1S/C15H13N3O2/c1-11-5-4-6-12(9-11)18-14(17-7-2-3-8-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)
InChIKeyKAQSSEGXKDMHCF-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid

1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid (PubChem CID 46261236) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
PubChem CID46261236
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
SMILESCc1cccc(-n2ncc(C(=O)O)c2-n2cccc2)c1
InChIInChI=1S/C15H13N3O2/c1-11-5-4-6-12(9-11)18-14(17-7-2-3-8-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)
InChIKeyKAQSSEGXKDMHCF-UHFFFAOYSA-N
XLogP2.67
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 53015687
1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 2765904
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773
N-butan-2-yl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936756
N-(4-fluorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936831
N-(2-chlorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936757
N-(2-ethylphenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936768
N-[2-(dipropylamino)ethyl]-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936842
1-(3-methylphenyl)-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)urea
CID 11428281
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936812
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
N-(4-methylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20885984

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid (CID 46261236) is 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid is Cc1cccc(-n2ncc(C(=O)O)c2-n2cccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
The InChIKey is KAQSSEGXKDMHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-5-4-6-12(9-11)18-14(17-7-2-3-8-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 46261236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).