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

C15H17N3O3 — CID 106208660

IUPAC3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NC(C)c2cn[nH]c2)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8-4-5-9(2)13(15(20)21)12(8)14(19)18-10(3)11-6-16-17-7-11/h4-7,10H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKBIAGAACNPCBIO-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.22
Rot. Bonds4

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

3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid (PubChem CID 106208660) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
PubChem CID106208660
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NC(C)c2cn[nH]c2)c1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-8-4-5-9(2)13(15(20)21)12(8)14(19)18-10(3)11-6-16-17-7-11/h4-7,10H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKBIAGAACNPCBIO-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
3-methoxy-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856038
3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]furan-2-carboxamide
CID 103855919
2-methyl-5-methylsulfonyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103855780
4-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218102
2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029
4,5-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 113339601
2-bromo-6-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856239
2-bromo-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856637
2-(propylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106215424
N-[1-(1H-pyrazol-4-yl)ethyl]furan-2-carboxamide
CID 103855985
N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 103856506

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid (CID 106208660) is 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid is Cc1ccc(C)c(C(=O)NC(C)c2cn[nH]c2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is KBIAGAACNPCBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-8-4-5-9(2)13(15(20)21)12(8)14(19)18-10(3)11-6-16-17-7-11/h4-7,10H,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid?
3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.22, 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-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 106208660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).