2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone

C16H16ClN5O — CID 139008660

IUPAC2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1cnc2ccccc21)N1CCC(n2cc(Cl)cn2)C1
InChIInChI=1S/C16H16ClN5O/c17-12-7-19-22(8-12)13-5-6-20(9-13)16(23)10-21-11-18-14-3-1-2-4-15(14)21/h1-4,7-8,11,13H,5-6,9-10H2
InChIKeyDKDNYSDKEOOGPA-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.36
Rot. Bonds3

About 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone

2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 139008660) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID139008660
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cn1cnc2ccccc21)N1CCC(n2cc(Cl)cn2)C1
InChIInChI=1S/C16H16ClN5O/c17-12-7-19-22(8-12)13-5-6-20(9-13)16(23)10-21-11-18-14-3-1-2-4-15(14)21/h1-4,7-8,11,13H,5-6,9-10H2
InChIKeyDKDNYSDKEOOGPA-UHFFFAOYSA-N
XLogP2.36
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-2-(benzimidazol-1-yl)-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone (CID 139008660) is 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(Cn1cnc2ccccc21)N1CCC(n2cc(Cl)cn2)C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is DKDNYSDKEOOGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-12-7-19-22(8-12)13-5-6-20(9-13)16(23)10-21-11-18-14-3-1-2-4-15(14)21/h1-4,7-8,11,13H,5-6,9-10H2.
What are the key properties of 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 329.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-[3-(4-chloropyrazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 139008660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).