4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde

C13H14ClN3O — CID 129259939

IUPAC4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)Nc1cc(-c2c[nH]c(C=O)c2)c(Cl)cn1
InChIInChI=1S/C13H14ClN3O/c1-8(2)17-13-4-11(12(14)6-16-13)9-3-10(7-18)15-5-9/h3-8,15H,1-2H3,(H,16,17)
InChIKeyKOYMDRISNSNSLV-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.36
Rot. Bonds4

About 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde

4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 129259939) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde
PubChem CID129259939
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde
SMILESCC(C)Nc1cc(-c2c[nH]c(C=O)c2)c(Cl)cn1
InChIInChI=1S/C13H14ClN3O/c1-8(2)17-13-4-11(12(14)6-16-13)9-3-10(7-18)15-5-9/h3-8,15H,1-2H3,(H,16,17)
InChIKeyKOYMDRISNSNSLV-UHFFFAOYSA-N
XLogP3.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde (CID 129259939) is 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde is CC(C)Nc1cc(-c2c[nH]c(C=O)c2)c(Cl)cn1.
What is the InChIKey of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is KOYMDRISNSNSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8(2)17-13-4-11(12(14)6-16-13)9-3-10(7-18)15-5-9/h3-8,15H,1-2H3,(H,16,17).
What are the key properties of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde?
4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 263.73 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 129259939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).