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

C14H6ClF2N5 — CID 90646778

IUPAC3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2cc(-n3cc(F)cn3)ncn2)c1
InChIInChI=1S/C14H6ClF2N5/c15-11-2-8(4-18)1-10(14(11)17)12-3-13(20-7-19-12)22-6-9(16)5-21-22/h1-3,5-7H
InChIKeyXYEJFOCTPRKQSO-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.13
Rot. Bonds2

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

3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 90646778) has the molecular formula C14H6ClF2N5 and a molecular weight of 317.69 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile
PubChem CID90646778
Molecular FormulaC14H6ClF2N5
Molecular Weight317.69 g/mol
Exact Mass317.03
IUPAC Name3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2cc(-n3cc(F)cn3)ncn2)c1
InChIInChI=1S/C14H6ClF2N5/c15-11-2-8(4-18)1-10(14(11)17)12-3-13(20-7-19-12)22-6-9(16)5-21-22/h1-3,5-7H
InChIKeyXYEJFOCTPRKQSO-UHFFFAOYSA-N
XLogP3.13
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile (CID 90646778) is 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile is N#Cc1cc(Cl)c(F)c(-c2cc(-n3cc(F)cn3)ncn2)c1.
What is the InChIKey of 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is XYEJFOCTPRKQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF2N5/c15-11-2-8(4-18)1-10(14(11)17)12-3-13(20-7-19-12)22-6-9(16)5-21-22/h1-3,5-7H.
What are the key properties of 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile?
3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 317.69 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-[6-(4-fluoropyrazol-1-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90646778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).