(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

C18H21N5O — CID 95752271

IUPAC(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1cnc2ccccc21
InChIInChI=1S/C18H21N5O/c1-13(23-12-19-15-6-3-4-7-17(15)23)18(24)22-9-5-8-16(22)14-10-20-21(2)11-14/h3-4,6-7,10-13,16H,5,8-9H2,1-2H3/t13-,16-/m0/s1
InChIKeyKHNJHEBELWGWGE-BBRMVZONSA-N
MW323.40 g/mol
LogP2.69
Rot. Bonds3

About (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95752271) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID95752271
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1cnc2ccccc21
InChIInChI=1S/C18H21N5O/c1-13(23-12-19-15-6-3-4-7-17(15)23)18(24)22-9-5-8-16(22)14-10-20-21(2)11-14/h3-4,6-7,10-13,16H,5,8-9H2,1-2H3/t13-,16-/m0/s1
InChIKeyKHNJHEBELWGWGE-BBRMVZONSA-N
XLogP2.69
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one (CID 95752271) is (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KHNJHEBELWGWGE-BBRMVZONSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13(23-12-19-15-6-3-4-7-17(15)23)18(24)22-9-5-8-16(22)14-10-20-21(2)11-14/h3-4,6-7,10-13,16H,5,8-9H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 323.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95752271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).