(3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C12H16ClN3O3 — CID 95125573

IUPAC(3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nn(CCN2C[C@@H](C(=O)O)CC2=O)c(C)c1Cl
InChIInChI=1S/C12H16ClN3O3/c1-7-11(13)8(2)16(14-7)4-3-15-6-9(12(18)19)5-10(15)17/h9H,3-6H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyGPMHRZVJFDIPIS-VIFPVBQESA-N
MW285.73 g/mol
LogP1.09
Rot. Bonds4

About (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95125573) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95125573
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name(3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nn(CCN2C[C@@H](C(=O)O)CC2=O)c(C)c1Cl
InChIInChI=1S/C12H16ClN3O3/c1-7-11(13)8(2)16(14-7)4-3-15-6-9(12(18)19)5-10(15)17/h9H,3-6H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyGPMHRZVJFDIPIS-VIFPVBQESA-N
XLogP1.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95125573) is (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1nn(CCN2C[C@@H](C(=O)O)CC2=O)c(C)c1Cl.
What is the InChIKey of (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GPMHRZVJFDIPIS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7-11(13)8(2)16(14-7)4-3-15-6-9(12(18)19)5-10(15)17/h9H,3-6H2,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).