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

C13H10ClF3N2O2 — CID 62318818

IUPAC5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=O
InChIInChI=1S/C13H10ClF3N2O2/c1-21-7-11-10(6-20)12(14)19(18-11)9-4-2-3-8(5-9)13(15,16)17/h2-6H,7H2,1H3
InChIKeyKUJCQILRWCSURY-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.50
Rot. Bonds4

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

5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 62318818) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID62318818
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=O
InChIInChI=1S/C13H10ClF3N2O2/c1-21-7-11-10(6-20)12(14)19(18-11)9-4-2-3-8(5-9)13(15,16)17/h2-6H,7H2,1H3
InChIKeyKUJCQILRWCSURY-UHFFFAOYSA-N
XLogP3.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.50
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-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 62318818) is 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is COCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is KUJCQILRWCSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-21-7-11-10(6-20)12(14)19(18-11)9-4-2-3-8(5-9)13(15,16)17/h2-6H,7H2,1H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 318.68 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 62318818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).