4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine

C13H9ClN4 — CID 22037484

IUPAC4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2[nH]ncc2-c2ccncn2)cc1
InChIInChI=1S/C13H9ClN4/c14-10-3-1-9(2-4-10)13-11(7-17-18-13)12-5-6-15-8-16-12/h1-8H,(H,17,18)
InChIKeyCSSUHQZFWVQCSA-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.19
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine (PubChem CID 22037484) has the molecular formula C13H9ClN4 and a molecular weight of 256.70 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
PubChem CID22037484
Molecular FormulaC13H9ClN4
Molecular Weight256.70 g/mol
Exact Mass256.05
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2[nH]ncc2-c2ccncn2)cc1
InChIInChI=1S/C13H9ClN4/c14-10-3-1-9(2-4-10)13-11(7-17-18-13)12-5-6-15-8-16-12/h1-8H,(H,17,18)
InChIKeyCSSUHQZFWVQCSA-UHFFFAOYSA-N
XLogP3.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine (CID 22037484) is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine is Clc1ccc(-c2[nH]ncc2-c2ccncn2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine?
The InChIKey is CSSUHQZFWVQCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4/c14-10-3-1-9(2-4-10)13-11(7-17-18-13)12-5-6-15-8-16-12/h1-8H,(H,17,18).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine?
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine has a molecular weight of 256.70 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 22037484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).