2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile

C22H20FN5O — CID 38617731

IUPAC2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile
SMILESCc1ccnn1-c1ccc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cc1
InChIInChI=1S/C22H20FN5O/c1-16-9-10-25-28(16)18-7-5-17(6-8-18)22(29)27-13-11-26(12-14-27)21-4-2-3-20(23)19(21)15-24/h2-10H,11-14H2,1H3
InChIKeyBKCPILGXFZPLOK-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.15
Rot. Bonds3

About 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile

2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile (PubChem CID 38617731) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile
PubChem CID38617731
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile
SMILESCc1ccnn1-c1ccc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cc1
InChIInChI=1S/C22H20FN5O/c1-16-9-10-25-28(16)18-7-5-17(6-8-18)22(29)27-13-11-26(12-14-27)21-4-2-3-20(23)19(21)15-24/h2-10H,11-14H2,1H3
InChIKeyBKCPILGXFZPLOK-UHFFFAOYSA-N
XLogP3.15
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
azocan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17395851
3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 33282991
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040249
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 9476777
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537558
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38620442
2-fluoro-6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 95233026

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile (CID 38617731) is 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile is Cc1ccnn1-c1ccc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cc1.
What is the InChIKey of 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile?
The InChIKey is BKCPILGXFZPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-16-9-10-25-28(16)18-7-5-17(6-8-18)22(29)27-13-11-26(12-14-27)21-4-2-3-20(23)19(21)15-24/h2-10H,11-14H2,1H3.
What are the key properties of 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 38617731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).