4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine

C16H13ClN4 — CID 166359669

IUPAC4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine
SMILESCc1nn(-c2ccc(/C=C/c3ccncn3)cc2)cc1Cl
InChIInChI=1S/C16H13ClN4/c1-12-16(17)10-21(20-12)15-6-3-13(4-7-15)2-5-14-8-9-18-11-19-14/h2-11H,1H3/b5-2+
InChIKeyBTLOITJRDJWJKP-GORDUTHDSA-N
MW296.76 g/mol
LogP3.79
Rot. Bonds3

About 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine

4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine (PubChem CID 166359669) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine
PubChem CID166359669
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine
SMILESCc1nn(-c2ccc(/C=C/c3ccncn3)cc2)cc1Cl
InChIInChI=1S/C16H13ClN4/c1-12-16(17)10-21(20-12)15-6-3-13(4-7-15)2-5-14-8-9-18-11-19-14/h2-11H,1H3/b5-2+
InChIKeyBTLOITJRDJWJKP-GORDUTHDSA-N
XLogP3.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine?
The IUPAC name of 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine (CID 166359669) is 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine.
What is the SMILES notation for 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine?
The canonical SMILES for 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine is Cc1nn(-c2ccc(/C=C/c3ccncn3)cc2)cc1Cl.
What is the InChIKey of 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine?
The InChIKey is BTLOITJRDJWJKP-GORDUTHDSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-12-16(17)10-21(20-12)15-6-3-13(4-7-15)2-5-14-8-9-18-11-19-14/h2-11H,1H3/b5-2+.
What are the key properties of 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine?
4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine has a molecular weight of 296.76 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]ethenyl]pyrimidine is sourced from PubChem (CID 166359669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).