4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one

C16H18ClN3O2 — CID 126425673

IUPAC4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@H](c2ccccc2Cl)C1
InChIInChI=1S/C16H18ClN3O2/c1-10-13(16(22)19-18-10)8-15(21)20-7-6-11(9-20)12-4-2-3-5-14(12)17/h2-5,11H,6-9H2,1H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyAVZWSTLIEKRDHO-LLVKDONJSA-N
MW319.79 g/mol
LogP2.22
Rot. Bonds3

About 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 126425673) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID126425673
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@H](c2ccccc2Cl)C1
InChIInChI=1S/C16H18ClN3O2/c1-10-13(16(22)19-18-10)8-15(21)20-7-6-11(9-20)12-4-2-3-5-14(12)17/h2-5,11H,6-9H2,1H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyAVZWSTLIEKRDHO-LLVKDONJSA-N
XLogP2.22
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136835264
1-[2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-methylurea
CID 119064064
1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 91767867
(1-aminocyclopropyl)-[3-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 118793699
5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 99978950
1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118786989
(1-aminocyclopropyl)-[3-(2-chlorophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 154905009
5-[(3R)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 126435275
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165422182
5-methyl-4-[2-oxo-2-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]ethyl]-1,2-dihydropyrazol-3-one
CID 155911907
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 126425673) is 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@H](c2ccccc2Cl)C1.
What is the InChIKey of 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is AVZWSTLIEKRDHO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-13(16(22)19-18-10)8-15(21)20-7-6-11(9-20)12-4-2-3-5-14(12)17/h2-5,11H,6-9H2,1H3,(H2,18,19,22)/t11-/m1/s1.
What are the key properties of 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 319.79 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126425673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).