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

C14H7ClFN5 — CID 86280685

IUPAC3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1
InChIInChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
InChIKeyUPDNOLJVPHHECL-UHFFFAOYSA-N
MW299.70 g/mol
LogP2.99
Rot. Bonds2

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

3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile (PubChem CID 86280685) has the molecular formula C14H7ClFN5 and a molecular weight of 299.70 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
PubChem CID86280685
Molecular FormulaC14H7ClFN5
Molecular Weight299.70 g/mol
Exact Mass299.04
IUPAC Name3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1
InChIInChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
InChIKeyUPDNOLJVPHHECL-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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Related Compounds

Htl14242
CID 86763358
4-[3-(3-Chloro-4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329464
3-(1-Pyridin-2-yl-1H-pyrazol-3-yl)-benzonitrile
CID 10236192
3-(1-Pyridin-2-yl-1H-pyrazol-4-yl)-benzonitrile
CID 10308060
3-Chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 90646678
4-Chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
CID 164625671
3-Chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 91668258
6-[6-(3-Chloro-5-cyanophenyl)pyrimidin-4-yl]pyridine-3-carbonitrile
CID 117821593
2-(Cyanomethyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 900932
6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1474423
7-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 735871
6-(3-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 1485558

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile (CID 86280685) is 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile is N#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1.
What is the InChIKey of 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is UPDNOLJVPHHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H.
What are the key properties of 3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
3-chloro-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-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-4-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 86280685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).