6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid

C14H14F3N3O3 — CID 174991580

IUPAC6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCn1cc(C(=O)NC2(C)C=CC=CC2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O3/c1-13(6-4-3-5-9(13)12(22)23)18-11(21)8-7-20(2)19-10(8)14(15,16)17/h3-7,9H,1-2H3,(H,18,21)(H,22,23)
InChIKeyAKCQSEIERZVBLH-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.75
Rot. Bonds3

About 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174991580) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174991580
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCn1cc(C(=O)NC2(C)C=CC=CC2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C14H14F3N3O3/c1-13(6-4-3-5-9(13)12(22)23)18-11(21)8-7-20(2)19-10(8)14(15,16)17/h3-7,9H,1-2H3,(H,18,21)(H,22,23)
InChIKeyAKCQSEIERZVBLH-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

2-[[1-Methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 57519474
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59495900
1-(3-Acetamido-3-methylbut-1-enyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 72307557
1-H-phenyl-5-(trifluoromethyl)-1-H-pyrazole-4-carboxylic acid
CID 86716958
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 89018336
3-(difluoromethyl)-N-(2,3-dihydro-1H-azepin-5-yl)-1-methylpyrazole-4-carboxamide
CID 143664094
3-(difluoromethyl)-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrazole-4-carboxamide
CID 146323223
N-(1-ethyl-6-oxo-3-pyridinyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 146323226
3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
CID 146646261
Ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 150661130
Ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate
CID 151605840
Ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 151915083

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid (CID 174991580) is 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid is Cn1cc(C(=O)NC2(C)C=CC=CC2C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is AKCQSEIERZVBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-13(6-4-3-5-9(13)12(22)23)18-11(21)8-7-20(2)19-10(8)14(15,16)17/h3-7,9H,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 329.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174991580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).