3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid

C14H12F3N3O3 — CID 91644944

IUPAC3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1cc(C(=O)NCc2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O3/c1-20-7-10(11(19-20)14(15,16)17)12(21)18-6-8-3-2-4-9(5-8)13(22)23/h2-5,7H,6H2,1H3,(H,18,21)(H,22,23)
InChIKeyIGFJZQDAZPLLBB-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.07
Rot. Bonds4

About 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid

3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 91644944) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID91644944
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1cc(C(=O)NCc2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O3/c1-20-7-10(11(19-20)14(15,16)17)12(21)18-6-8-3-2-4-9(5-8)13(22)23/h2-5,7H,6H2,1H3,(H,18,21)(H,22,23)
InChIKeyIGFJZQDAZPLLBB-UHFFFAOYSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020382
N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020417
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 178053092
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008846
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
N-[2-(diethylamino)-3-phenylpropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008828
1-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87041161
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid (CID 91644944) is 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid is Cn1cc(C(=O)NCc2cccc(C(=O)O)c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is IGFJZQDAZPLLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-20-7-10(11(19-20)14(15,16)17)12(21)18-6-8-3-2-4-9(5-8)13(22)23/h2-5,7H,6H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid?
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 327.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91644944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).