(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide

C16H16ClN5O2 — CID 95628484

IUPAC(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide
SMILESCN1C(=O)C[C@H](C(=O)NNc2ncccn2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5O2/c1-22-13(23)9-12(14(22)10-4-2-5-11(17)8-10)15(24)20-21-16-18-6-3-7-19-16/h2-8,12,14H,9H2,1H3,(H,20,24)(H,18,19,21)/t12-,14+/m0/s1
InChIKeyCTNFWHGDHAPTNO-GXTWGEPZSA-N
MW345.79 g/mol
LogP1.79
Rot. Bonds4

About (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide

(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide (PubChem CID 95628484) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide
PubChem CID95628484
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide
SMILESCN1C(=O)C[C@H](C(=O)NNc2ncccn2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5O2/c1-22-13(23)9-12(14(22)10-4-2-5-11(17)8-10)15(24)20-21-16-18-6-3-7-19-16/h2-8,12,14H,9H2,1H3,(H,20,24)(H,18,19,21)/t12-,14+/m0/s1
InChIKeyCTNFWHGDHAPTNO-GXTWGEPZSA-N
XLogP1.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95242214
3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177320
N-(2-amino-2-methylpropyl)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119628158
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019
4-[[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119165542
(2S,3R)-N-(3-chlorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 95346327
(2R,3S)-2-(3-chlorophenyl)-1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97317117
(2S,3S)-2-(3-chlorophenyl)-1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97317115
N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119548591
(2R,3R)-1-methyl-5-oxo-2-phenyl-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 29131786
2-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 119392607

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide?
The IUPAC name of (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide (CID 95628484) is (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide.
What is the SMILES notation for (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide?
The canonical SMILES for (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide is CN1C(=O)C[C@H](C(=O)NNc2ncccn2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide?
The InChIKey is CTNFWHGDHAPTNO-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-22-13(23)9-12(14(22)10-4-2-5-11(17)8-10)15(24)20-21-16-18-6-3-7-19-16/h2-8,12,14H,9H2,1H3,(H,20,24)(H,18,19,21)/t12-,14+/m0/s1.
What are the key properties of (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide?
(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide has a molecular weight of 345.79 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide is sourced from PubChem (CID 95628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).