4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde

C15H15F3N2O2 — CID 172994008

IUPAC4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde
SMILESCCCCn1cc(-c2ccc(C=O)c(OC(F)(F)F)c2)cn1
InChIInChI=1S/C15H15F3N2O2/c1-2-3-6-20-9-13(8-19-20)11-4-5-12(10-21)14(7-11)22-15(16,17)18/h4-5,7-10H,2-3,6H2,1H3
InChIKeyZZVBUIGTRDNCNH-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.06
Rot. Bonds6

About 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde

4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde (PubChem CID 172994008) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde
PubChem CID172994008
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde
SMILESCCCCn1cc(-c2ccc(C=O)c(OC(F)(F)F)c2)cn1
InChIInChI=1S/C15H15F3N2O2/c1-2-3-6-20-9-13(8-19-20)11-4-5-12(10-21)14(7-11)22-15(16,17)18/h4-5,7-10H,2-3,6H2,1H3
InChIKeyZZVBUIGTRDNCNH-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.06
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

4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde
CID 172994007
1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
CID 172906887
5-(1-butylpyrazol-4-yl)-3-methyl-2-phenylmethoxybenzaldehyde
CID 171919696
4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
CID 175665723
4-[2-(methoxymethoxy)phenyl]-2-(trifluoromethoxy)benzaldehyde
CID 172649770
2-(trifluoromethoxy)terephthalaldehyde
CID 170999220
3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
CID 171382868
4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 170855207
4-(methoxymethoxy)-2-(trifluoromethoxy)benzaldehyde
CID 164896154
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole
CID 143747473
2-[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]acetic acid
CID 166241060

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde (CID 172994008) is 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde is CCCCn1cc(-c2ccc(C=O)c(OC(F)(F)F)c2)cn1.
What is the InChIKey of 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde?
The InChIKey is ZZVBUIGTRDNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-2-3-6-20-9-13(8-19-20)11-4-5-12(10-21)14(7-11)22-15(16,17)18/h4-5,7-10H,2-3,6H2,1H3.
What are the key properties of 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde?
4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde has a molecular weight of 312.29 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 172994008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).