5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde

C9H7ClN4O — CID 156842756

IUPAC5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde
SMILESCc1ccn(-c2nc(C=O)ncc2Cl)n1
InChIInChI=1S/C9H7ClN4O/c1-6-2-3-14(13-6)9-7(10)4-11-8(5-15)12-9/h2-5H,1H3
InChIKeyUNYOGCQVQXIOPP-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.44
Rot. Bonds2

About 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde

5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde (PubChem CID 156842756) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde
PubChem CID156842756
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde
SMILESCc1ccn(-c2nc(C=O)ncc2Cl)n1
InChIInChI=1S/C9H7ClN4O/c1-6-2-3-14(13-6)9-7(10)4-11-8(5-15)12-9/h2-5H,1H3
InChIKeyUNYOGCQVQXIOPP-UHFFFAOYSA-N
XLogP1.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde?
The IUPAC name of 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde (CID 156842756) is 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde is Cc1ccn(-c2nc(C=O)ncc2Cl)n1.
What is the InChIKey of 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde?
The InChIKey is UNYOGCQVQXIOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c1-6-2-3-14(13-6)9-7(10)4-11-8(5-15)12-9/h2-5H,1H3.
What are the key properties of 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde?
5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde has a molecular weight of 222.64 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylpyrazol-1-yl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 156842756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).