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

C18H18F3N3O3 — CID 120523969

IUPAC1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(CCC1CCC1)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(17(26)27)10-22-24(16)13-7-5-12(6-8-13)23-15(25)9-4-11-2-1-3-11/h5-8,10-11H,1-4,9H2,(H,23,25)(H,26,27)
InChIKeyFGBROUJCEKNNIB-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.11
Rot. Bonds6

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

1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 120523969) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID120523969
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(CCC1CCC1)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(17(26)27)10-22-24(16)13-7-5-12(6-8-13)23-15(25)9-4-11-2-1-3-11/h5-8,10-11H,1-4,9H2,(H,23,25)(H,26,27)
InChIKeyFGBROUJCEKNNIB-UHFFFAOYSA-N
XLogP4.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227086
1-[4-[[2-(5-methylfuran-2-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75445793
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523976
N-[4-(4-methylpiperidin-1-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18229003
1-[3-(cyclopentanecarbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227143
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
3-cyclohexyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7409256
1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120691045
2-[[4-(3-cyclobutylpropanoylamino)benzoyl]amino]acetic acid
CID 120522605

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 120523969) is 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(CCC1CCC1)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FGBROUJCEKNNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)16-14(17(26)27)10-22-24(16)13-7-5-12(6-8-13)23-15(25)9-4-11-2-1-3-11/h5-8,10-11H,1-4,9H2,(H,23,25)(H,26,27).
What are the key properties of 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 120523969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).