N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide

C24H26N6O — CID 53326662

IUPACN-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCC#N)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C24H26N6O/c1-29-12-14-30(15-13-29)21-8-6-18(7-9-21)22-17-23(28-27-22)19-4-2-5-20(16-19)24(31)26-11-3-10-25/h2,4-9,16-17H,3,11-15H2,1H3,(H,26,31)(H,27,28)
InChIKeyJXCOZAITZUAOGE-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.14
Rot. Bonds6

About N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide

N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 53326662) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID53326662
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCC#N)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C24H26N6O/c1-29-12-14-30(15-13-29)21-8-6-18(7-9-21)22-17-23(28-27-22)19-4-2-5-20(16-19)24(31)26-11-3-10-25/h2,4-9,16-17H,3,11-15H2,1H3,(H,26,31)(H,27,28)
InChIKeyJXCOZAITZUAOGE-UHFFFAOYSA-N
XLogP3.14
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide (CID 53326662) is N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide is CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCC#N)c4)n[nH]3)cc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is JXCOZAITZUAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-29-12-14-30(15-13-29)21-8-6-18(7-9-21)22-17-23(28-27-22)19-4-2-5-20(16-19)24(31)26-11-3-10-25/h2,4-9,16-17H,3,11-15H2,1H3,(H,26,31)(H,27,28).
What are the key properties of N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 53326662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).