1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one

C19H25ClN4O — CID 94195068

IUPAC1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CN[C@@H](C)CN1CCCC1=O
InChIInChI=1S/C19H25ClN4O/c1-14(12-23-10-6-9-18(23)25)21-11-17-15(2)22-24(19(17)20)13-16-7-4-3-5-8-16/h3-5,7-8,14,21H,6,9-13H2,1-2H3/t14-/m0/s1
InChIKeyZAAHGINWYNKFDB-AWEZNQCLSA-N
MW360.89 g/mol
LogP2.99
Rot. Bonds7

About 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one

1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 94195068) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
PubChem CID94195068
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CN[C@@H](C)CN1CCCC1=O
InChIInChI=1S/C19H25ClN4O/c1-14(12-23-10-6-9-18(23)25)21-11-17-15(2)22-24(19(17)20)13-16-7-4-3-5-8-16/h3-5,7-8,14,21H,6,9-13H2,1-2H3/t14-/m0/s1
InChIKeyZAAHGINWYNKFDB-AWEZNQCLSA-N
XLogP2.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one (CID 94195068) is 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one is Cc1nn(Cc2ccccc2)c(Cl)c1CN[C@@H](C)CN1CCCC1=O.
What is the InChIKey of 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is ZAAHGINWYNKFDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-14(12-23-10-6-9-18(23)25)21-11-17-15(2)22-24(19(17)20)13-16-7-4-3-5-8-16/h3-5,7-8,14,21H,6,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one?
1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 360.89 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 94195068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).