1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C17H28N4O — CID 95340012

IUPAC1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCn1cc(C)cn1
InChIInChI=1S/C17H28N4O/c1-3-19-9-4-6-15(19)16-7-5-10-21(16)17(22)8-11-20-13-14(2)12-18-20/h12-13,15-16H,3-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyXENUIWFXYRAIOS-CVEARBPZSA-N
MW304.44 g/mol
LogP2.06
Rot. Bonds5

About 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 95340012) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID95340012
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCn1cc(C)cn1
InChIInChI=1S/C17H28N4O/c1-3-19-9-4-6-15(19)16-7-5-10-21(16)17(22)8-11-20-13-14(2)12-18-20/h12-13,15-16H,3-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyXENUIWFXYRAIOS-CVEARBPZSA-N
XLogP2.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-1-[3-(4-methylpyrazol-1-yl)propanoyl]piperidine-2-carboxamide
CID 95620266
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95779656
3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95579710
1-[2-[(2S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 97115498
N,N-dimethyl-1,4-bis[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-2-carboxamide
CID 71852909
1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129430293
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129430390
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
(3S)-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 129428215
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 129430447
1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 56780300

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 95340012) is 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCn1cc(C)cn1.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is XENUIWFXYRAIOS-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-19-9-4-6-15(19)16-7-5-10-21(16)17(22)8-11-20-13-14(2)12-18-20/h12-13,15-16H,3-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 304.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 95340012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).