2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile

C18H20FN5O — CID 91661012

IUPAC2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESCCCc1[nH]ncc1C(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H20FN5O/c1-2-4-16-14(12-21-22-16)18(25)24-9-7-23(8-10-24)17-6-3-5-15(19)13(17)11-20/h3,5-6,12H,2,4,7-10H2,1H3,(H,21,22)
InChIKeyLJSLKXJILMVNID-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.34
Rot. Bonds4

About 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 91661012) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID91661012
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESCCCc1[nH]ncc1C(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C18H20FN5O/c1-2-4-16-14(12-21-22-16)18(25)24-9-7-23(8-10-24)17-6-3-5-15(19)13(17)11-20/h3,5-6,12H,2,4,7-10H2,1H3,(H,21,22)
InChIKeyLJSLKXJILMVNID-UHFFFAOYSA-N
XLogP2.34
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38620442
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
2-fluoro-6-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 55849864
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38619867
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-fluoro-6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 95233026
2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 155948414
2-[4-[3-(1H-benzimidazol-2-yl)propanoyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 38618108

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile (CID 91661012) is 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile is CCCc1[nH]ncc1C(=O)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is LJSLKXJILMVNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-2-4-16-14(12-21-22-16)18(25)24-9-7-23(8-10-24)17-6-3-5-15(19)13(17)11-20/h3,5-6,12H,2,4,7-10H2,1H3,(H,21,22).
What are the key properties of 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 91661012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).