(2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide

C16H27ClN4O2 — CID 129461213

IUPAC(2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)[C@@H](C)N1CCC[C@H]1c1c(C)nn(C)c1Cl
InChIInChI=1S/C16H27ClN4O2/c1-11-14(15(17)20(3)19-11)13-7-5-9-21(13)12(2)16(22)18-8-6-10-23-4/h12-13H,5-10H2,1-4H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyPBPSWHVCQFVRPB-OLZOCXBDSA-N
MW342.87 g/mol
LogP2.06
Rot. Bonds7

About (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide

(2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 129461213) has the molecular formula C16H27ClN4O2 and a molecular weight of 342.87 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide
PubChem CID129461213
Molecular FormulaC16H27ClN4O2
Molecular Weight342.87 g/mol
Exact Mass342.18
IUPAC Name(2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)[C@@H](C)N1CCC[C@H]1c1c(C)nn(C)c1Cl
InChIInChI=1S/C16H27ClN4O2/c1-11-14(15(17)20(3)19-11)13-7-5-9-21(13)12(2)16(22)18-8-6-10-23-4/h12-13H,5-10H2,1-4H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyPBPSWHVCQFVRPB-OLZOCXBDSA-N
XLogP2.06
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide (CID 129461213) is (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)[C@@H](C)N1CCC[C@H]1c1c(C)nn(C)c1Cl.
What is the InChIKey of (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide?
The InChIKey is PBPSWHVCQFVRPB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27ClN4O2/c1-11-14(15(17)20(3)19-11)13-7-5-9-21(13)12(2)16(22)18-8-6-10-23-4/h12-13H,5-10H2,1-4H3,(H,18,22)/t12-,13+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide?
(2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 342.87 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 129461213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).