1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

C12H9F3N2O — CID 54775376

IUPAC1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O/c1-17-11(9(7-18)6-16-17)8-2-4-10(5-3-8)12(13,14)15/h2-7H,1H3
InChIKeyXLDGLNJBAFIQDQ-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.92
Rot. Bonds2

About 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 54775376) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID54775376
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O/c1-17-11(9(7-18)6-16-17)8-2-4-10(5-3-8)12(13,14)15/h2-7H,1H3
InChIKeyXLDGLNJBAFIQDQ-UHFFFAOYSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 54775376) is 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is Cn1ncc(C=O)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is XLDGLNJBAFIQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-17-11(9(7-18)6-16-17)8-2-4-10(5-3-8)12(13,14)15/h2-7H,1H3.
What are the key properties of 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 254.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 54775376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).