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

C15H13F3N2O2 — CID 143749406

IUPAC5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C=O
InChIInChI=1S/C15H13F3N2O2/c1-9-13(8-21)14(10-5-6-10)20(19-9)11-3-2-4-12(7-11)22-15(16,17)18/h2-4,7-8,10H,5-6H2,1H3
InChIKeyZWPDBJWCKZDBLP-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.77
Rot. Bonds4

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

5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (PubChem CID 143749406) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
PubChem CID143749406
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C=O
InChIInChI=1S/C15H13F3N2O2/c1-9-13(8-21)14(10-5-6-10)20(19-9)11-3-2-4-12(7-11)22-15(16,17)18/h2-4,7-8,10H,5-6H2,1H3
InChIKeyZWPDBJWCKZDBLP-UHFFFAOYSA-N
XLogP3.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.77
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-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (CID 143749406) is 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C=O.
What is the InChIKey of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is ZWPDBJWCKZDBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-9-13(8-21)14(10-5-6-10)20(19-9)11-3-2-4-12(7-11)22-15(16,17)18/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 310.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 143749406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).