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

C23H24N6O — CID 53324194

IUPACN-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C23H24N6O/c1-28-11-13-29(14-12-28)20-7-5-17(6-8-20)21-16-22(27-26-21)18-3-2-4-19(15-18)23(30)25-10-9-24/h2-8,15-16H,10-14H2,1H3,(H,25,30)(H,26,27)
InChIKeyNFBCHLCKASCWGQ-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.75
Rot. Bonds5

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

N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 53324194) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID53324194
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC NameN-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C23H24N6O/c1-28-11-13-29(14-12-28)20-7-5-17(6-8-20)21-16-22(27-26-21)18-3-2-4-19(15-18)23(30)25-10-9-24/h2-8,15-16H,10-14H2,1H3,(H,25,30)(H,26,27)
InChIKeyNFBCHLCKASCWGQ-UHFFFAOYSA-N
XLogP2.75
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Kw-2449
CID 11427553
4-(4-Methyl-piperazin-1-yl)-N-(5-phenylacetyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-3-yl)-benzamide
CID 11305344
phenyl(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methanone
CID 17582198
N-ethyl-4-(3-methyl-5-phenyl-1H-pyrazol-1-yl)benzamide
CID 826946
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1347824
N-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]methyl]-5-methyl-1H-indazole-3-carboxamide
CID 9889536
N-(1-benzylpiperidin-4-yl)-1H-indazole-5-carboxamide
CID 22933917
(R)-N-(1-cyanoethyl)-3-(5-(4-((isopropylamino)methyl)phenyl)-1H-pyrazol-3-yl)benzamide
CID 51346849
N-isopropyl-3-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl}benzamide
CID 53317611
3-(5-(3-bromo-4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrazol-3-yl)-N-isopropylbenzamide
CID 53320215
3-(5-(3-bromo-4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrazol-3-yl)-N-(cyanomethyl)benzamide
CID 53321599
N-isopropyl-3-(5-(6-(4-methylpiperazin-1-yl)biphenyl-3-yl)-1H-pyrazol-3-yl)benzamide
CID 53322863

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide (CID 53324194) is N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide is CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2)CC1.
What is the InChIKey of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is NFBCHLCKASCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-28-11-13-29(14-12-28)20-7-5-17(6-8-20)21-16-22(27-26-21)18-3-2-4-19(15-18)23(30)25-10-9-24/h2-8,15-16H,10-14H2,1H3,(H,25,30)(H,26,27).
What are the key properties of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide?
N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 400.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 53324194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).