5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde

C12H11ClN2OS — CID 2763780

IUPAC5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(CSc2ccccc2)c(C=O)c1Cl
InChIInChI=1S/C12H11ClN2OS/c1-15-12(13)10(7-16)11(14-15)8-17-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyJYXOYVVIFLGTRT-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde

5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde (PubChem CID 2763780) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde
PubChem CID2763780
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(CSc2ccccc2)c(C=O)c1Cl
InChIInChI=1S/C12H11ClN2OS/c1-15-12(13)10(7-16)11(14-15)8-17-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyJYXOYVVIFLGTRT-UHFFFAOYSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde (CID 2763780) is 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde is Cn1nc(CSc2ccccc2)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde?
The InChIKey is JYXOYVVIFLGTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-15-12(13)10(7-16)11(14-15)8-17-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde?
5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde has a molecular weight of 266.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(phenylsulfanylmethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2763780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).