5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde

C18H16F2N4O3 — CID 85473109

IUPAC5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)F)cn1
InChIInChI=1S/C18H16F2N4O3/c1-26-17-7-13(10-25)15(8-22-17)27-11-12-3-2-5-21-18(12)14-4-6-23-24(14)9-16(19)20/h2-8,10,16H,9,11H2,1H3
InChIKeyCHBWYBWJDWKHCG-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.01
Rot. Bonds8

About 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde

5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde (PubChem CID 85473109) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
PubChem CID85473109
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)F)cn1
InChIInChI=1S/C18H16F2N4O3/c1-26-17-7-13(10-25)15(8-22-17)27-11-12-3-2-5-21-18(12)14-4-6-23-24(14)9-16(19)20/h2-8,10,16H,9,11H2,1H3
InChIKeyCHBWYBWJDWKHCG-UHFFFAOYSA-N
XLogP3.01
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde (CID 85473109) is 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde is COc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)F)cn1.
What is the InChIKey of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The InChIKey is CHBWYBWJDWKHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-26-17-7-13(10-25)15(8-22-17)27-11-12-3-2-5-21-18(12)14-4-6-23-24(14)9-16(19)20/h2-8,10,16H,9,11H2,1H3.
What are the key properties of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde has a molecular weight of 374.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde is sourced from PubChem (CID 85473109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).