3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile

C14H8ClN5 — CID 90646678

IUPAC3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1
InChIInChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H
InChIKeyRDPNIWXBEYDORQ-UHFFFAOYSA-N
MW281.71 g/mol
LogP2.85
Rot. Bonds2

About 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile

3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile (PubChem CID 90646678) has the molecular formula C14H8ClN5 and a molecular weight of 281.71 g/mol. Its IUPAC name is 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
PubChem CID90646678
Molecular FormulaC14H8ClN5
Molecular Weight281.71 g/mol
Exact Mass281.05
IUPAC Name3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1
InChIInChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H
InChIKeyRDPNIWXBEYDORQ-UHFFFAOYSA-N
XLogP2.85
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile (CID 90646678) is 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile is N#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1.
What is the InChIKey of 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is RDPNIWXBEYDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H.
What are the key properties of 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 281.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 90646678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).