1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H16F3N3O3 — CID 120523981

IUPAC1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1(C(=O)Nc2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)CCC1
InChIInChI=1S/C17H16F3N3O3/c1-16(6-3-7-16)15(26)22-10-4-2-5-11(8-10)23-13(17(18,19)20)12(9-21-23)14(24)25/h2,4-5,8-9H,3,6-7H2,1H3,(H,22,26)(H,24,25)
InChIKeyIHPAVLIWQYCNPN-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.72
Rot. Bonds4

About 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 120523981) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID120523981
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1(C(=O)Nc2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)CCC1
InChIInChI=1S/C17H16F3N3O3/c1-16(6-3-7-16)15(26)22-10-4-2-5-11(8-10)23-13(17(18,19)20)12(9-21-23)14(24)25/h2,4-5,8-9H,3,6-7H2,1H3,(H,22,26)(H,24,25)
InChIKeyIHPAVLIWQYCNPN-UHFFFAOYSA-N
XLogP3.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227123
1-[3-(cyclopentanecarbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227143
1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523976
1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626286
ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119732809
ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 34704453
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24664619
4-methyl-N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 63122188
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 120523981) is 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1(C(=O)Nc2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)CCC1.
What is the InChIKey of 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IHPAVLIWQYCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-16(6-3-7-16)15(26)22-10-4-2-5-11(8-10)23-13(17(18,19)20)12(9-21-23)14(24)25/h2,4-5,8-9H,3,6-7H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 120523981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).