2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid

C18H13F2N3O3 — CID 118335284

IUPAC2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(=O)O)n2)c(F)c1
InChIInChI=1S/C18H13F2N3O3/c1-10-8-13(19)16(14(20)9-10)23-7-6-15(22-23)21-17(24)11-4-2-3-5-12(11)18(25)26/h2-9H,1H3,(H,25,26)(H,21,22,24)
InChIKeyBCPUAXVXACYKIC-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.41
Rot. Bonds4

About 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid

2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid (PubChem CID 118335284) has the molecular formula C18H13F2N3O3 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid
PubChem CID118335284
Molecular FormulaC18H13F2N3O3
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC Name2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(=O)O)n2)c(F)c1
InChIInChI=1S/C18H13F2N3O3/c1-10-8-13(19)16(14(20)9-10)23-7-6-15(22-23)21-17(24)11-4-2-3-5-12(11)18(25)26/h2-9H,1H3,(H,25,26)(H,21,22,24)
InChIKeyBCPUAXVXACYKIC-UHFFFAOYSA-N
XLogP3.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-({4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}carbonyl)benzoic acid
CID 2809260
3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzoic acid
CID 46197138
2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]benzoic acid
CID 2814386
N-[4-(3-Butyl-5-pyridin-3-yl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10004159
4-(3-Benzamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477597
4-[4-Cyano-3-[(2-phenylacetyl)amino]pyrazol-1-yl]benzoic acid
CID 59477900
4-(3-Acetamido-4-cyanopyrazol-1-yl)benzoic acid
CID 59477952
3-(1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzoic acid
CID 45267493
2-({4-[5-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}carbonyl)benzoic acid
CID 2795596
1-[(4-Fluorophenyl)methyl]-5-[(2-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168292060
4-((1-methyl-1H-pyrazol-3-yl)amino)benzoic acid
CID 79779160
2,4-Difluoro-N-{1-[4-(propan-2-YL)phenyl]-1H-pyrazol-3-YL}benzamide
CID 46107862

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid (CID 118335284) is 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid is Cc1cc(F)c(-n2ccc(NC(=O)c3ccccc3C(=O)O)n2)c(F)c1.
What is the InChIKey of 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is BCPUAXVXACYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O3/c1-10-8-13(19)16(14(20)9-10)23-7-6-15(22-23)21-17(24)11-4-2-3-5-12(11)18(25)26/h2-9H,1H3,(H,25,26)(H,21,22,24).
What are the key properties of 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid?
2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 357.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-difluoro-4-methylphenyl)pyrazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 118335284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).