3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

C18H16FN7 — CID 171327506

IUPAC3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1
InChIInChI=1S/C18H16FN7/c19-15-8-14(12-20)9-16(10-15)24-4-6-25(7-5-24)17-11-18(22-13-21-17)26-3-1-2-23-26/h1-3,8-11,13H,4-7H2
InChIKeyLGGQDFQIFBZWRA-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.00
Rot. Bonds3

About 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 171327506) has the molecular formula C18H16FN7 and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID171327506
Molecular FormulaC18H16FN7
Molecular Weight349.37 g/mol
Exact Mass349.15
IUPAC Name3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1
InChIInChI=1S/C18H16FN7/c19-15-8-14(12-20)9-16(10-15)24-4-6-25(7-5-24)17-11-18(22-13-21-17)26-3-1-2-23-26/h1-3,8-11,13H,4-7H2
InChIKeyLGGQDFQIFBZWRA-UHFFFAOYSA-N
XLogP2.00
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
CID 171326959
3-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 122185325
2-fluoro-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605489
4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 165433573
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 154853650
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
4-(4-benzylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 10805650
3-fluoro-5-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171327245
4-pyrazol-1-yl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 155974337
2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 24699773
4,5-dimethyl-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 146074558
4-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 163349499

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile (CID 171327506) is 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is N#Cc1cc(F)cc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1.
What is the InChIKey of 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is LGGQDFQIFBZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7/c19-15-8-14(12-20)9-16(10-15)24-4-6-25(7-5-24)17-11-18(22-13-21-17)26-3-1-2-23-26/h1-3,8-11,13H,4-7H2.
What are the key properties of 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile?
3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 349.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171327506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).