3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde

C14H17ClN4O — CID 146258466

IUPAC3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde
SMILESCN(CCCl)CCc1nn(-c2cccnc2)cc1C=O
InChIInChI=1S/C14H17ClN4O/c1-18(8-5-15)7-4-14-12(11-20)10-19(17-14)13-3-2-6-16-9-13/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyXHLXBROKJCAKPQ-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.79
Rot. Bonds7

About 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde

3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde (PubChem CID 146258466) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde
PubChem CID146258466
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde
SMILESCN(CCCl)CCc1nn(-c2cccnc2)cc1C=O
InChIInChI=1S/C14H17ClN4O/c1-18(8-5-15)7-4-14-12(11-20)10-19(17-14)13-3-2-6-16-9-13/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyXHLXBROKJCAKPQ-UHFFFAOYSA-N
XLogP1.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde (CID 146258466) is 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde is CN(CCCl)CCc1nn(-c2cccnc2)cc1C=O.
What is the InChIKey of 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde?
The InChIKey is XHLXBROKJCAKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-18(8-5-15)7-4-14-12(11-20)10-19(17-14)13-3-2-6-16-9-13/h2-3,6,9-11H,4-5,7-8H2,1H3.
What are the key properties of 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde?
3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde has a molecular weight of 292.77 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloroethyl(methyl)amino]ethyl]-1-pyridin-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 146258466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).