3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid

C15H17N3O3 — CID 103428946

IUPAC3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NCc2cn[nH]c2C)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8-4-5-9(2)13(15(20)21)12(8)14(19)16-6-11-7-17-18-10(11)3/h4-5,7H,6H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyHOYWAECRYIOKKP-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.96
Rot. Bonds4

About 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid

3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid (PubChem CID 103428946) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid
PubChem CID103428946
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NCc2cn[nH]c2C)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8-4-5-9(2)13(15(20)21)12(8)14(19)16-6-11-7-17-18-10(11)3/h4-5,7H,6H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyHOYWAECRYIOKKP-UHFFFAOYSA-N
XLogP1.96
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020
2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
CID 63652843
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(propylamino)benzamide
CID 62177273
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 60768162
5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
CID 61022740
N-[(5-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
CID 60767686
3-hydroxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 61004398
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 65311338
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 61022281
3,4-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736056
5-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
CID 61021663

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid (CID 103428946) is 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid is Cc1ccc(C)c(C(=O)NCc2cn[nH]c2C)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid?
The InChIKey is HOYWAECRYIOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-8-4-5-9(2)13(15(20)21)12(8)14(19)16-6-11-7-17-18-10(11)3/h4-5,7H,6H2,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid?
3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 103428946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).