1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde

C10H8ClN3O — CID 170175407

IUPAC1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(Cl)n2)cc1C=O
InChIInChI=1S/C10H8ClN3O/c1-7-8(6-15)5-14(13-7)10-4-2-3-9(11)12-10/h2-6H,1H3
InChIKeyUJBKXQAIQAQYJC-UHFFFAOYSA-N
MW221.65 g/mol
LogP2.04
Rot. Bonds2

About 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde

1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 170175407) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID170175407
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(Cl)n2)cc1C=O
InChIInChI=1S/C10H8ClN3O/c1-7-8(6-15)5-14(13-7)10-4-2-3-9(11)12-10/h2-6H,1H3
InChIKeyUJBKXQAIQAQYJC-UHFFFAOYSA-N
XLogP2.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde (CID 170175407) is 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2cccc(Cl)n2)cc1C=O.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is UJBKXQAIQAQYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-7-8(6-15)5-14(13-7)10-4-2-3-9(11)12-10/h2-6H,1H3.
What are the key properties of 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde?
1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 221.65 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 170175407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).