1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde

C15H16F2N2O2 — CID 43328099

IUPAC1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)c(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C15H16F2N2O2/c1-15(2,3)19-8-11(9-20)13(18-19)10-4-6-12(7-5-10)21-14(16)17/h4-9,14H,1-3H3
InChIKeyWUGYDKQHSKKAES-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.72
Rot. Bonds4

About 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde

1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde (PubChem CID 43328099) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde
PubChem CID43328099
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)c(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C15H16F2N2O2/c1-15(2,3)19-8-11(9-20)13(18-19)10-4-6-12(7-5-10)21-14(16)17/h4-9,14H,1-3H3
InChIKeyWUGYDKQHSKKAES-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.72
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

1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 43324213
1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde
CID 43324205
1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde
CID 79827120
1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43324225
4-(difluoromethoxy)benzaldehyde
CID 2736986
1,3-ditert-butylpyrazole-4-carbaldehyde
CID 43141241
3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 4155279
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470
3-(4-tert-butylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43145832
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
3-(4-methoxyphenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43543075
3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 166792040

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde (CID 43328099) is 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde is CC(C)(C)n1cc(C=O)c(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is WUGYDKQHSKKAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-15(2,3)19-8-11(9-20)13(18-19)10-4-6-12(7-5-10)21-14(16)17/h4-9,14H,1-3H3.
What are the key properties of 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 294.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 43328099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).