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

C18H18F3N3O3 — CID 119227123

IUPAC1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC1(C(=O)Nc2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)CCC1
InChIInChI=1S/C18H18F3N3O3/c1-2-17(7-4-8-17)16(27)23-11-5-3-6-12(9-11)24-14(18(19,20)21)13(10-22-24)15(25)26/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,23,27)(H,25,26)
InChIKeyJJLJCIUWLXTUQZ-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.11
Rot. Bonds5

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

1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 119227123) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID119227123
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC1(C(=O)Nc2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)CCC1
InChIInChI=1S/C18H18F3N3O3/c1-2-17(7-4-8-17)16(27)23-11-5-3-6-12(9-11)24-14(18(19,20)21)13(10-22-24)15(25)26/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,23,27)(H,25,26)
InChIKeyJJLJCIUWLXTUQZ-UHFFFAOYSA-N
XLogP4.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523981
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
ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 34704453
ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119732809
4-[(1-ethylcyclopentanecarbonyl)amino]-2-fluorobenzoic acid
CID 103925771
2-chloro-4-[(1-ethylcyclobutanecarbonyl)amino]benzoic acid
CID 119178935
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626286
ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 120925521
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294325

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 119227123) is 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCC1(C(=O)Nc2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)CCC1.
What is the InChIKey of 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JJLJCIUWLXTUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-2-17(7-4-8-17)16(27)23-11-5-3-6-12(9-11)24-14(18(19,20)21)13(10-22-24)15(25)26/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 119227123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).