4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde

C15H13F3N2O2 — CID 172994007

IUPAC4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(-c2cnn(CC3CC3)c2)cc1OC(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)22-14-5-11(3-4-12(14)9-21)13-6-19-20(8-13)7-10-1-2-10/h3-6,8-10H,1-2,7H2
InChIKeyBMKWUZHTXBBYLN-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.67
Rot. Bonds5

About 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde

4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde (PubChem CID 172994007) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde
PubChem CID172994007
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(-c2cnn(CC3CC3)c2)cc1OC(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)22-14-5-11(3-4-12(14)9-21)13-6-19-20(8-13)7-10-1-2-10/h3-6,8-10H,1-2,7H2
InChIKeyBMKWUZHTXBBYLN-UHFFFAOYSA-N
XLogP3.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.67
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 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde (CID 172994007) is 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde is O=Cc1ccc(-c2cnn(CC3CC3)c2)cc1OC(F)(F)F.
What is the InChIKey of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde?
The InChIKey is BMKWUZHTXBBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)22-14-5-11(3-4-12(14)9-21)13-6-19-20(8-13)7-10-1-2-10/h3-6,8-10H,1-2,7H2.
What are the key properties of 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde?
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde has a molecular weight of 310.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 172994007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).