3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile

C16H16FN5O — CID 166180736

IUPAC3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1cn[nH]c1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C16H16FN5O/c1-11-10-19-20-15(11)16(23)22-6-4-21(5-7-22)14-3-2-12(9-18)8-13(14)17/h2-3,8,10H,4-7H2,1H3,(H,19,20)
InChIKeyGYUJVXZSUBNZDF-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.69
Rot. Bonds2

About 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 166180736) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID166180736
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1cn[nH]c1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C16H16FN5O/c1-11-10-19-20-15(11)16(23)22-6-4-21(5-7-22)14-3-2-12(9-18)8-13(14)17/h2-3,8,10H,4-7H2,1H3,(H,19,20)
InChIKeyGYUJVXZSUBNZDF-UHFFFAOYSA-N
XLogP1.69
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 166328324
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133282774
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86948321
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86878875

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile (CID 166180736) is 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile is Cc1cn[nH]c1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is GYUJVXZSUBNZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-11-10-19-20-15(11)16(23)22-6-4-21(5-7-22)14-3-2-12(9-18)8-13(14)17/h2-3,8,10H,4-7H2,1H3,(H,19,20).
What are the key properties of 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 313.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166180736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).