3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile

C14H7ClFN5 — CID 122185333

IUPAC3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cc(-n3cc(F)cn3)ncn2)c1
InChIInChI=1S/C14H7ClFN5/c15-11-2-9(5-17)1-10(3-11)13-4-14(19-8-18-13)21-7-12(16)6-20-21/h1-4,6-8H
InChIKeyXCUHXIOQUHNXIQ-UHFFFAOYSA-N
MW299.70 g/mol
LogP2.99
Rot. Bonds2

About 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile

3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 122185333) has the molecular formula C14H7ClFN5 and a molecular weight of 299.70 g/mol. Its IUPAC name is 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile
PubChem CID122185333
Molecular FormulaC14H7ClFN5
Molecular Weight299.70 g/mol
Exact Mass299.04
IUPAC Name3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cc(-n3cc(F)cn3)ncn2)c1
InChIInChI=1S/C14H7ClFN5/c15-11-2-9(5-17)1-10(3-11)13-4-14(19-8-18-13)21-7-12(16)6-20-21/h1-4,6-8H
InChIKeyXCUHXIOQUHNXIQ-UHFFFAOYSA-N
XLogP2.99
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 52.99
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-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile (CID 122185333) is 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile is N#Cc1cc(Cl)cc(-c2cc(-n3cc(F)cn3)ncn2)c1.
What is the InChIKey of 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is XCUHXIOQUHNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5/c15-11-2-9(5-17)1-10(3-11)13-4-14(19-8-18-13)21-7-12(16)6-20-21/h1-4,6-8H.
What are the key properties of 3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
3-chloro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 299.70 g/mol, XLogP of 2.99, 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-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 122185333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).