2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid

C15H17N3O3 — CID 103429481

IUPAC2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)Nc2cn(C)nc2C)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8-5-6-9(2)13(15(20)21)12(8)14(19)16-11-7-18(4)17-10(11)3/h5-7H,1-4H3,(H,16,19)(H,20,21)
InChIKeyJIEOEFNKTGBACX-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.30
Rot. Bonds3

About 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid

2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429481) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429481
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)Nc2cn(C)nc2C)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8-5-6-9(2)13(15(20)21)12(8)14(19)16-11-7-18(4)17-10(11)3/h5-7H,1-4H3,(H,16,19)(H,20,21)
InChIKeyJIEOEFNKTGBACX-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]furan-2-carboxylic acid
CID 102806931
N-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-4-methylbenzamide
CID 113358549
N-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzamide
CID 39854004
methyl 4-[(1,3-dimethylpyrazol-4-yl)carbamoyl]benzoate
CID 19346192
3-amino-N-(1,3-dimethylpyrazol-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 102806908
N-(1,3-dimethylpyrazol-4-yl)-3-methylbenzamide
CID 19346010
2-[carboxymethyl-[(1,3-dimethylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 102806525
N-(1,3-dimethylpyrazol-4-yl)-4-(propylamino)benzamide
CID 102807314
4-(aminomethyl)-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 103796977
2-[5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487828
N-(1,3-dimethylpyrazol-4-yl)-2-ethylpyrazole-3-carboxamide
CID 19345990
N-(1,3-dimethylpyrazol-4-yl)-2-sulfanylacetamide
CID 102807672

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid (CID 103429481) is 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)Nc2cn(C)nc2C)c1C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is JIEOEFNKTGBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-8-5-6-9(2)13(15(20)21)12(8)14(19)16-11-7-18(4)17-10(11)3/h5-7H,1-4H3,(H,16,19)(H,20,21).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).