5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile

C18H18FN7O — CID 58778051

IUPAC5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESN#CCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1C#N
InChIInChI=1S/C18H18FN7O/c19-13-1-3-14(4-2-13)24-7-9-25(10-8-24)17(27)12-26-18(22)15(11-21)16(23-26)5-6-20/h1-4H,5,7-10,12,22H2
InChIKeyOTCYOBSSEPYGTL-UHFFFAOYSA-N
MW367.39 g/mol
LogP0.89
Rot. Bonds4

About 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile

5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 58778051) has the molecular formula C18H18FN7O and a molecular weight of 367.39 g/mol. Its IUPAC name is 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID58778051
Molecular FormulaC18H18FN7O
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESN#CCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1C#N
InChIInChI=1S/C18H18FN7O/c19-13-1-3-14(4-2-13)24-7-9-25(10-8-24)17(27)12-26-18(22)15(11-21)16(23-26)5-6-20/h1-4H,5,7-10,12,22H2
InChIKeyOTCYOBSSEPYGTL-UHFFFAOYSA-N
XLogP0.89
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-5-(4-phenylpiperazino)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 5172209
3-(5-acetyl-3-(m-tolylamino)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propanenitrile
CID 121373031
7-[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 16026241
7-[2-[4-(2-Fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
CID 16026471
7-[2-[4-(2-Fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 16026245
US9763922, Example 194
CID 121372886
US9763922, Example 190
CID 121372895
US9763922, Example 207
CID 121373040
2-(5-amino-4-cyano-3-methylpyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 71851312
N-(2-benzyl-5-methylpyrazol-3-yl)-2,4-dimethylpiperazine-1-carboxamide
CID 71877049
2-(5-amino-4-cyano-3-methylpyrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 71918815
2-(5-amino-4-cyano-3-methylpyrazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 71973006

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 58778051) is 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile is N#CCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is OTCYOBSSEPYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O/c19-13-1-3-14(4-2-13)24-7-9-25(10-8-24)17(27)12-26-18(22)15(11-21)16(23-26)5-6-20/h1-4H,5,7-10,12,22H2.
What are the key properties of 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 367.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(cyanomethyl)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 58778051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).