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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Related Compounds

5-cyclopropyl-3,4-dimethyl-1-[3-(trifluoromethoxy)phenyl]pyrazole
CID 143749362
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol
CID 143749405
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 67314808
[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25206417
[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 89215265
1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde
CID 42875353
N-cyclopentyl-N-methyl-3-(trifluoromethoxy)benzenesulfonamide
CID 112812725
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
N-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 126782691
6-chloro-2-methyl-N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]pyridine-3-sulfonamide
CID 146101509
3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 155581393
2-methyl-1-[3-(trifluoromethoxy)phenyl]imidazole
CID 173241716

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).