N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

C21H21N5O3 — CID 75490293

IUPACN-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCn3cnc4ccccc43)[nH]n2)cc1OC
InChIInChI=1S/C21H21N5O3/c1-28-19-8-7-14(11-20(19)29-2)16-12-17(25-24-16)21(27)22-9-10-26-13-23-15-5-3-4-6-18(15)26/h3-8,11-13H,9-10H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyJLLPOYRVGKGQAS-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 75490293) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID75490293
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCn3cnc4ccccc43)[nH]n2)cc1OC
InChIInChI=1S/C21H21N5O3/c1-28-19-8-7-14(11-20(19)29-2)16-12-17(25-24-16)21(27)22-9-10-26-13-23-15-5-3-4-6-18(15)26/h3-8,11-13H,9-10H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyJLLPOYRVGKGQAS-UHFFFAOYSA-N
XLogP2.87
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 75490293) is N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCn3cnc4ccccc43)[nH]n2)cc1OC.
What is the InChIKey of N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JLLPOYRVGKGQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-19-8-7-14(11-20(19)29-2)16-12-17(25-24-16)21(27)22-9-10-26-13-23-15-5-3-4-6-18(15)26/h3-8,11-13H,9-10H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 75490293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).