1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C12H12F3N3O — CID 118393404

IUPAC1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCn1ccc(C2(C(N)=O)C=CC(C(F)(F)F)=CC2)n1
InChIInChI=1S/C12H12F3N3O/c1-18-7-4-9(17-18)11(10(16)19)5-2-8(3-6-11)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19)
InChIKeyWCBYFIQKLSXORY-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.59
Rot. Bonds2

About 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 118393404) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID118393404
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCn1ccc(C2(C(N)=O)C=CC(C(F)(F)F)=CC2)n1
InChIInChI=1S/C12H12F3N3O/c1-18-7-4-9(17-18)11(10(16)19)5-2-8(3-6-11)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19)
InChIKeyWCBYFIQKLSXORY-UHFFFAOYSA-N
XLogP1.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 118393404) is 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is Cn1ccc(C2(C(N)=O)C=CC(C(F)(F)F)=CC2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is WCBYFIQKLSXORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-18-7-4-9(17-18)11(10(16)19)5-2-8(3-6-11)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19).
What are the key properties of 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 271.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 118393404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).