3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde

C18H13F3N2O3 — CID 87146812

IUPAC3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)26-16-8-6-15(7-9-16)23-10-14(11-24)17(22-23)25-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyMLQUONOOYQKYKP-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.16
Rot. Bonds6

About 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde

3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (PubChem CID 87146812) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
PubChem CID87146812
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)26-16-8-6-15(7-9-16)23-10-14(11-24)17(22-23)25-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyMLQUONOOYQKYKP-UHFFFAOYSA-N
XLogP4.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (CID 87146812) is 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is MLQUONOOYQKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)26-16-8-6-15(7-9-16)23-10-14(11-24)17(22-23)25-12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 362.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 87146812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).