5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C14H12ClF3N2O — CID 63266103

IUPAC5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(CCCc2ccccc2)c1Cl
InChIInChI=1S/C14H12ClF3N2O/c15-13-11(9-21)12(14(16,17)18)19-20(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyXMHOPQXSAABGPN-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.00
Rot. Bonds5

About 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 63266103) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID63266103
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(CCCc2ccccc2)c1Cl
InChIInChI=1S/C14H12ClF3N2O/c15-13-11(9-21)12(14(16,17)18)19-20(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyXMHOPQXSAABGPN-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 63266103) is 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)nn(CCCc2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is XMHOPQXSAABGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c15-13-11(9-21)12(14(16,17)18)19-20(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2.
What are the key properties of 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 316.71 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-phenylpropyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63266103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).