[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone

C20H26N4O — CID 95333903

IUPAC[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H26N4O/c1-2-22-13-6-10-18(22)19-11-7-14-23(19)20(25)17-12-15-24(21-17)16-8-4-3-5-9-16/h3-5,8-9,12,15,18-19H,2,6-7,10-11,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyFFSFKCQVYIMXPC-MOPGFXCFSA-N
MW338.45 g/mol
LogP2.96
Rot. Bonds4

About [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone

[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone (PubChem CID 95333903) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
PubChem CID95333903
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H26N4O/c1-2-22-13-6-10-18(22)19-11-7-14-23(19)20(25)17-12-15-24(21-17)16-8-4-3-5-9-16/h3-5,8-9,12,15,18-19H,2,6-7,10-11,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyFFSFKCQVYIMXPC-MOPGFXCFSA-N
XLogP2.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone (CID 95333903) is [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone is CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
The InChIKey is FFSFKCQVYIMXPC-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-22-13-6-10-18(22)19-11-7-14-23(19)20(25)17-12-15-24(21-17)16-8-4-3-5-9-16/h3-5,8-9,12,15,18-19H,2,6-7,10-11,13-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 95333903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).