N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide

C23H20N6O — CID 46953828

IUPACN-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1
InChIInChI=1S/C23H20N6O/c30-23(26-11-3-14-28-16-13-24-18-28)20-7-9-22(29-15-4-12-27-29)19(17-20)6-8-21-5-1-2-10-25-21/h1-2,4-5,7,9-10,12-13,15-18H,3,11,14H2,(H,26,30)
InChIKeyFETIFIPKMDBUMA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.68
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide

N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide (PubChem CID 46953828) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
PubChem CID46953828
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1
InChIInChI=1S/C23H20N6O/c30-23(26-11-3-14-28-16-13-24-18-28)20-7-9-22(29-15-4-12-27-29)19(17-20)6-8-21-5-1-2-10-25-21/h1-2,4-5,7,9-10,12-13,15-18H,3,11,14H2,(H,26,30)
InChIKeyFETIFIPKMDBUMA-UHFFFAOYSA-N
XLogP2.68
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 51592709
N-(2-imidazol-1-ylethyl)-4-methoxy-3-pyrazol-1-ylbenzamide
CID 110205119
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(3-imidazol-1-ylpropyl)-3-pyrimidin-2-yloxybenzamide
CID 52992825
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
N-(3-imidazol-1-ylpropyl)-2-pyridin-2-ylacetamide
CID 110468194
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
(4-ethylpiperazin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46961673
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 92607412

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide (CID 46953828) is N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide is O=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
The InChIKey is FETIFIPKMDBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c30-23(26-11-3-14-28-16-13-24-18-28)20-7-9-22(29-15-4-12-27-29)19(17-20)6-8-21-5-1-2-10-25-21/h1-2,4-5,7,9-10,12-13,15-18H,3,11,14H2,(H,26,30).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide?
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide has a molecular weight of 396.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide is sourced from PubChem (CID 46953828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).