4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile

C24H23N9 — CID 158887140

IUPAC4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ccc(N)n2)cc1.N#Cc1ccc(-n2ccc(N3CCNCC3)n2)cc1
InChIInChI=1S/C14H15N5.C10H8N4/c15-11-12-1-3-13(4-2-12)19-8-5-14(17-19)18-9-6-16-7-10-18;11-7-8-1-3-9(4-2-8)14-6-5-10(12)13-14/h1-5,8,16H,6-7,9-10H2;1-6H,(H2,12,13)
InChIKeyJDTSBJPKACVVLG-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.48
Rot. Bonds3

About 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile

4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile (PubChem CID 158887140) has the molecular formula C24H23N9 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile
PubChem CID158887140
Molecular FormulaC24H23N9
Molecular Weight437.51 g/mol
Exact Mass437.21
IUPAC Name4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ccc(N)n2)cc1.N#Cc1ccc(-n2ccc(N3CCNCC3)n2)cc1
InChIInChI=1S/C14H15N5.C10H8N4/c15-11-12-1-3-13(4-2-12)19-8-5-14(17-19)18-9-6-16-7-10-18;11-7-8-1-3-9(4-2-8)14-6-5-10(12)13-14/h1-5,8,16H,6-7,9-10H2;1-6H,(H2,12,13)
InChIKeyJDTSBJPKACVVLG-UHFFFAOYSA-N
XLogP2.48
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile (CID 158887140) is 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile is N#Cc1ccc(-n2ccc(N)n2)cc1.N#Cc1ccc(-n2ccc(N3CCNCC3)n2)cc1.
What is the InChIKey of 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile?
The InChIKey is JDTSBJPKACVVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5.C10H8N4/c15-11-12-1-3-13(4-2-12)19-8-5-14(17-19)18-9-6-16-7-10-18;11-7-8-1-3-9(4-2-8)14-6-5-10(12)13-14/h1-5,8,16H,6-7,9-10H2;1-6H,(H2,12,13).
What are the key properties of 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile?
4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile has a molecular weight of 437.51 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrazol-1-yl)benzonitrile;4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 158887140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).