5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide

C20H26N6O — CID 95221587

IUPAC5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCCN(C[C@H]1CCN(C)C1)C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1
InChIInChI=1S/C20H26N6O/c1-3-25(12-15-8-9-24(2)11-15)20(27)18-10-16(22-23-18)13-26-14-21-17-6-4-5-7-19(17)26/h4-7,10,14-15H,3,8-9,11-13H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyKUIQNACCRKTWQE-HNNXBMFYSA-N
MW366.47 g/mol
LogP2.22
Rot. Bonds6

About 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide

5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 95221587) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID95221587
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCCN(C[C@H]1CCN(C)C1)C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1
InChIInChI=1S/C20H26N6O/c1-3-25(12-15-8-9-24(2)11-15)20(27)18-10-16(22-23-18)13-26-14-21-17-6-4-5-7-19(17)26/h4-7,10,14-15H,3,8-9,11-13H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyKUIQNACCRKTWQE-HNNXBMFYSA-N
XLogP2.22
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56754049
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CID 26406476
5-(benzimidazol-1-ylmethyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 42197287
5-(benzimidazol-1-ylmethyl)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 56758151
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
CID 45190716
5-(benzimidazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
CID 56745517
5-(benzimidazol-1-ylmethyl)-N-[(2S)-2-pyrrolidin-1-ylpropyl]-1H-pyrazole-3-carboxamide
CID 95201785
(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95205444
1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 56744746
5-(benzimidazol-1-ylmethyl)-N-[(3-ethylimidazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56740184
5-(benzimidazol-1-ylmethyl)-N-methyl-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 95196702
[5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-(4-methoxy-4-prop-2-enylpiperidin-1-yl)methanone
CID 56747334

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide (CID 95221587) is 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide is CCN(C[C@H]1CCN(C)C1)C(=O)c1cc(Cn2cnc3ccccc32)[nH]n1.
What is the InChIKey of 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is KUIQNACCRKTWQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-3-25(12-15-8-9-24(2)11-15)20(27)18-10-16(22-23-18)13-26-14-21-17-6-4-5-7-19(17)26/h4-7,10,14-15H,3,8-9,11-13H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-1-ylmethyl)-N-ethyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95221587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).