3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid

C15H17N3O3 — CID 103429066

IUPAC3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NCc2ccnn2C)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9-4-5-10(2)13(15(20)21)12(9)14(19)16-8-11-6-7-17-18(11)3/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyILTGJCYBFOLMTM-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.67
Rot. Bonds4

About 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid

3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid (PubChem CID 103429066) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
PubChem CID103429066
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NCc2ccnn2C)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9-4-5-10(2)13(15(20)21)12(9)14(19)16-8-11-6-7-17-18(11)3/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyILTGJCYBFOLMTM-UHFFFAOYSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,5-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-4-carboxamide
CID 19281603
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
1,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19279664
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
3-methyl-4-(methylamino)-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63303526
4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624653
2-amino-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 63302579
3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 55167887
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
3-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 43663377
N-[(2-methylpyrazol-3-yl)methyl]-3-(propylamino)pyridine-4-carboxamide
CID 105070085
4-amino-1-methyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 65353862

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid (CID 103429066) is 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid is Cc1ccc(C)c(C(=O)NCc2ccnn2C)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid?
The InChIKey is ILTGJCYBFOLMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-4-5-10(2)13(15(20)21)12(9)14(19)16-8-11-6-7-17-18(11)3/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid?
3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 103429066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).