4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine

C17H17ClN4 — CID 67106419

IUPAC4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
SMILESCC(C)Cn1cc(-c2ccncn2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H17ClN4/c1-12(2)9-22-10-15(16-6-7-19-11-20-16)17(21-22)13-4-3-5-14(18)8-13/h3-8,10-12H,9H2,1-2H3
InChIKeyARJUWJWOJQUHSX-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.32
Rot. Bonds4

About 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine

4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine (PubChem CID 67106419) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
PubChem CID67106419
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
SMILESCC(C)Cn1cc(-c2ccncn2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H17ClN4/c1-12(2)9-22-10-15(16-6-7-19-11-20-16)17(21-22)13-4-3-5-14(18)8-13/h3-8,10-12H,9H2,1-2H3
InChIKeyARJUWJWOJQUHSX-UHFFFAOYSA-N
XLogP4.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine (CID 67106419) is 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine is CC(C)Cn1cc(-c2ccncn2)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine?
The InChIKey is ARJUWJWOJQUHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c1-12(2)9-22-10-15(16-6-7-19-11-20-16)17(21-22)13-4-3-5-14(18)8-13/h3-8,10-12H,9H2,1-2H3.
What are the key properties of 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine?
4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine has a molecular weight of 312.80 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 67106419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).