5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C13H10ClF3N2OS — CID 2773471

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccccc1Cl
InChIInChI=1S/C13H10ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3
InChIKeyZBYWFEYHWDELQE-UHFFFAOYSA-N
MW334.75 g/mol
LogP4.20
Rot. Bonds4

About 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 2773471) has the molecular formula C13H10ClF3N2OS and a molecular weight of 334.75 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID2773471
Molecular FormulaC13H10ClF3N2OS
Molecular Weight334.75 g/mol
Exact Mass334.02
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccccc1Cl
InChIInChI=1S/C13H10ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3
InChIKeyZBYWFEYHWDELQE-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dichlorobenzyl)thio]-1,5-dimethyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyridazin-4-one
CID 2801223
5-Chloro-1-methyl-3-((p-tolylthio)methyl)-1H-pyrazole-4-carbaldehyde
CID 2763511
5-chloro-1-methyl-3-[(phenylsulfanyl)methyl]-1H-pyrazole-4-carbaldehyde
CID 2763780
(E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-N-hydroxymethanimine
CID 9559823
2-((1-((4-chlorophenyl)methyl)-4-formyl-3-methyl-1H-pyrazol-5-yl)sulfanyl)acetic acid
CID 16227282
2-({1-[(2-chlorophenyl)methyl]-4-formyl-3-methyl-1H-pyrazol-5-yl}sulfanyl)acetic acid
CID 16227283
5-((5-(2-chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one
CID 44432462
N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473677
5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2773473
5-[(4-Chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2773830
1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2783210
[[5-[(2-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate
CID 1473703

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 2773471) is 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1SCc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is ZBYWFEYHWDELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 334.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2773471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).