[2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone

C21H27N5O2 — CID 45200535

IUPAC[2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone
SMILESCOCCC1CCCCN1C(=O)c1cc(Cn2c(C)nc3ccccc32)[nH]n1
InChIInChI=1S/C21H27N5O2/c1-15-22-18-8-3-4-9-20(18)26(15)14-16-13-19(24-23-16)21(27)25-11-6-5-7-17(25)10-12-28-2/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,23,24)
InChIKeyMMVGJRXNDLXVAJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds6

About [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone

[2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone (PubChem CID 45200535) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone
PubChem CID45200535
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone
SMILESCOCCC1CCCCN1C(=O)c1cc(Cn2c(C)nc3ccccc32)[nH]n1
InChIInChI=1S/C21H27N5O2/c1-15-22-18-8-3-4-9-20(18)26(15)14-16-13-19(24-23-16)21(27)25-11-6-5-7-17(25)10-12-28-2/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,23,24)
InChIKeyMMVGJRXNDLXVAJ-UHFFFAOYSA-N
XLogP3.15
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone?
The IUPAC name of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone (CID 45200535) is [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone is COCCC1CCCCN1C(=O)c1cc(Cn2c(C)nc3ccccc32)[nH]n1.
What is the InChIKey of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone?
The InChIKey is MMVGJRXNDLXVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-22-18-8-3-4-9-20(18)26(15)14-16-13-19(24-23-16)21(27)25-11-6-5-7-17(25)10-12-28-2/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,23,24).
What are the key properties of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone?
[2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)piperidin-1-yl]-[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 45200535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).