7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine

C13H7ClN4 — CID 21065742

IUPAC7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine
SMILES[C-]#[N+]c1ccc(-c2cc(Cl)n3nccc3n2)cc1
InChIInChI=1S/C13H7ClN4/c1-15-10-4-2-9(3-5-10)11-8-12(14)18-13(17-11)6-7-16-18/h2-8H
InChIKeyQODLSYNKIJQXRI-UHFFFAOYSA-N
MW254.68 g/mol
LogP3.60
Rot. Bonds1

About 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine

7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 21065742) has the molecular formula C13H7ClN4 and a molecular weight of 254.68 g/mol. Its IUPAC name is 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID21065742
Molecular FormulaC13H7ClN4
Molecular Weight254.68 g/mol
Exact Mass254.04
IUPAC Name7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine
SMILES[C-]#[N+]c1ccc(-c2cc(Cl)n3nccc3n2)cc1
InChIInChI=1S/C13H7ClN4/c1-15-10-4-2-9(3-5-10)11-8-12(14)18-13(17-11)6-7-16-18/h2-8H
InChIKeyQODLSYNKIJQXRI-UHFFFAOYSA-N
XLogP3.60
TPSA34.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine (CID 21065742) is 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine is [C-]#[N+]c1ccc(-c2cc(Cl)n3nccc3n2)cc1.
What is the InChIKey of 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is QODLSYNKIJQXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4/c1-15-10-4-2-9(3-5-10)11-8-12(14)18-13(17-11)6-7-16-18/h2-8H.
What are the key properties of 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine?
7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 254.68 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-isocyanophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21065742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).