N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide

C18H12N6O — CID 154654340

IUPACN-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1[nH]ncc1C#Cc1cccnc1
InChIInChI=1S/C18H12N6O/c25-17(23-18-21-14-5-1-2-6-15(14)22-18)16-13(11-20-24-16)8-7-12-4-3-9-19-10-12/h1-6,9-11H,(H,20,24)(H2,21,22,23,25)
InChIKeyIJWMVLONAZOMDO-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.33
Rot. Bonds2

About N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide

N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide (PubChem CID 154654340) has the molecular formula C18H12N6O and a molecular weight of 328.34 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide
PubChem CID154654340
Molecular FormulaC18H12N6O
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC NameN-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1[nH]ncc1C#Cc1cccnc1
InChIInChI=1S/C18H12N6O/c25-17(23-18-21-14-5-1-2-6-15(14)22-18)16-13(11-20-24-16)8-7-12-4-3-9-19-10-12/h1-6,9-11H,(H,20,24)(H2,21,22,23,25)
InChIKeyIJWMVLONAZOMDO-UHFFFAOYSA-N
XLogP2.33
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine
CID 154654114
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N-(1H-benzimidazol-2-yl)-4-(methylamino)pyridine-3-carboxamide
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2-[[6-(2-pyridin-3-ylethynyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68972119
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N-(1H-benzimidazol-2-yl)-1,2-thiazole-5-carboxamide
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N-(1H-benzimidazol-2-yl)-4-pyridin-4-yloxybenzamide
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N-(1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 27649691
N-(1H-benzimidazol-2-yl)-2-cyanopyridine-4-carboxamide
CID 112527987
N-(1H-benzimidazol-2-yl)-2-fluorobenzamide
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5-amino-N-(1H-benzimidazol-2-yl)pyridine-2-carboxamide
CID 81316691

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide (CID 154654340) is N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide is O=C(Nc1nc2ccccc2[nH]1)c1[nH]ncc1C#Cc1cccnc1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IJWMVLONAZOMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O/c25-17(23-18-21-14-5-1-2-6-15(14)22-18)16-13(11-20-24-16)8-7-12-4-3-9-19-10-12/h1-6,9-11H,(H,20,24)(H2,21,22,23,25).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide?
N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide has a molecular weight of 328.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-(2-pyridin-3-ylethynyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 154654340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).