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

C18H18N4O4 — CID 85472991

IUPAC5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CCO)cn1
InChIInChI=1S/C18H18N4O4/c1-25-17-9-14(11-24)16(10-20-17)26-12-13-3-2-5-19-18(13)15-4-6-21-22(15)7-8-23/h2-6,9-11,23H,7-8,12H2,1H3
InChIKeyNRKOGBVKZUYCIH-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.73
Rot. Bonds8

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

5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde (PubChem CID 85472991) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
PubChem CID85472991
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2CCO)cn1
InChIInChI=1S/C18H18N4O4/c1-25-17-9-14(11-24)16(10-20-17)26-12-13-3-2-5-19-18(13)15-4-6-21-22(15)7-8-23/h2-6,9-11,23H,7-8,12H2,1H3
InChIKeyNRKOGBVKZUYCIH-UHFFFAOYSA-N
XLogP1.73
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde (CID 85472991) is 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde is COc1cc(C=O)c(OCc2cccnc2-c2ccnn2CCO)cn1.
What is the InChIKey of 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The InChIKey is NRKOGBVKZUYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-25-17-9-14(11-24)16(10-20-17)26-12-13-3-2-5-19-18(13)15-4-6-21-22(15)7-8-23/h2-6,9-11,23H,7-8,12H2,1H3.
What are the key properties of 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde has a molecular weight of 354.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde is sourced from PubChem (CID 85472991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).