1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde

C13H11F3N2O — CID 115093118

IUPAC1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
SMILESCn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C13H11F3N2O/c1-18-12(8-19)7-11(17-18)6-9-2-4-10(5-3-9)13(14,15)16/h2-5,7-8H,6H2,1H3
InChIKeySCHANUVIUMZMSC-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.84
Rot. Bonds3

About 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde

1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde (PubChem CID 115093118) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
PubChem CID115093118
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
SMILESCn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C13H11F3N2O/c1-18-12(8-19)7-11(17-18)6-9-2-4-10(5-3-9)13(14,15)16/h2-5,7-8H,6H2,1H3
InChIKeySCHANUVIUMZMSC-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole
CID 154693107
3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde
CID 83817035
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944194
1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde
CID 86606285
[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944151
4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]benzaldehyde
CID 129101740
CID 59526767
CID 59526767
1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 172950776
5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
CID 117106762
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 115396597

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde?
The IUPAC name of 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde (CID 115093118) is 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde is Cn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C=O.
What is the InChIKey of 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde?
The InChIKey is SCHANUVIUMZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-18-12(8-19)7-11(17-18)6-9-2-4-10(5-3-9)13(14,15)16/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde?
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde has a molecular weight of 268.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 115093118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).