4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde

C19H17F2N3O2 — CID 177237870

IUPAC4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde
SMILESCOc1cnc(C)cc1-c1cc(-c2ccn(CC(F)F)n2)ccc1C=O
InChIInChI=1S/C19H17F2N3O2/c1-12-7-16(18(26-2)9-22-12)15-8-13(3-4-14(15)11-25)17-5-6-24(23-17)10-19(20)21/h3-9,11,19H,10H2,1-2H3
InChIKeyOYFXALZKPPJTCP-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.01
Rot. Bonds6

About 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde

4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde (PubChem CID 177237870) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde
PubChem CID177237870
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde
SMILESCOc1cnc(C)cc1-c1cc(-c2ccn(CC(F)F)n2)ccc1C=O
InChIInChI=1S/C19H17F2N3O2/c1-12-7-16(18(26-2)9-22-12)15-8-13(3-4-14(15)11-25)17-5-6-24(23-17)10-19(20)21/h3-9,11,19H,10H2,1-2H3
InChIKeyOYFXALZKPPJTCP-UHFFFAOYSA-N
XLogP4.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.01
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 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde?
The IUPAC name of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde (CID 177237870) is 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde is COc1cnc(C)cc1-c1cc(-c2ccn(CC(F)F)n2)ccc1C=O.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde?
The InChIKey is OYFXALZKPPJTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-12-7-16(18(26-2)9-22-12)15-8-13(3-4-14(15)11-25)17-5-6-24(23-17)10-19(20)21/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde?
4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde has a molecular weight of 357.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-(5-methoxy-2-methyl-4-pyridinyl)benzaldehyde is sourced from PubChem (CID 177237870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).