[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C16H25ClN4O2 — CID 128980021

IUPAC[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C16H25ClN4O2/c1-11-13(15(17)19(2)18-11)10-21-9-12(23-3)8-14(21)16(22)20-6-4-5-7-20/h12,14H,4-10H2,1-3H3/t12-,14-/m0/s1
InChIKeySLVCDGLGKYFQLG-JSGCOSHPSA-N
MW340.86 g/mol
LogP1.59
Rot. Bonds4

About [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 128980021) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID128980021
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C16H25ClN4O2/c1-11-13(15(17)19(2)18-11)10-21-9-12(23-3)8-14(21)16(22)20-6-4-5-7-20/h12,14H,4-10H2,1-3H3/t12-,14-/m0/s1
InChIKeySLVCDGLGKYFQLG-JSGCOSHPSA-N
XLogP1.59
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 128980021) is [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(Cc2c(C)nn(C)c2Cl)C1.
What is the InChIKey of [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SLVCDGLGKYFQLG-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-11-13(15(17)19(2)18-11)10-21-9-12(23-3)8-14(21)16(22)20-6-4-5-7-20/h12,14H,4-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 340.86 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 128980021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).