4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide

C17H16ClN3O2 — CID 126065368

IUPAC4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide
SMILESCc1ccc([C@@H]2NNC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClN3O2/c1-10-2-4-11(5-3-10)14-15(17(23)21-20-14)19-16(22)12-6-8-13(18)9-7-12/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15-/m0/s1
InChIKeyQAADFZHYEJDLIO-GJZGRUSLSA-N
MW329.79 g/mol
LogP2.12
Rot. Bonds3

About 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide

4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide (PubChem CID 126065368) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide
PubChem CID126065368
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide
SMILESCc1ccc([C@@H]2NNC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClN3O2/c1-10-2-4-11(5-3-10)14-15(17(23)21-20-14)19-16(22)12-6-8-13(18)9-7-12/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15-/m0/s1
InChIKeyQAADFZHYEJDLIO-GJZGRUSLSA-N
XLogP2.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide
CID 4879158
4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide
CID 126058670
N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
CID 889268
N-[(3S,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-4-methylbenzamide
CID 124664282
N-[(4S,5S)-3-oxo-5-phenylpyrazolidin-4-yl]benzamide
CID 753274
4-methoxy-N-[(4S,5S)-3-oxo-5-phenylpyrazolidin-4-yl]benzamide
CID 126061360
N-[(3R,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
CID 40931927
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063824
N-[(1Z,4S,5S)-1-benzylidene-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-chlorobenzamide
CID 126065375
4-chloro-N-[(1Z,4R,5S)-1-[(4-fluorophenyl)methylidene]-5-(4-methylphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126066637
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126069102
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126073348

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide (CID 126065368) is 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide is Cc1ccc([C@@H]2NNC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide?
The InChIKey is QAADFZHYEJDLIO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-2-4-11(5-3-10)14-15(17(23)21-20-14)19-16(22)12-6-8-13(18)9-7-12/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide?
4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide has a molecular weight of 329.79 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide is sourced from PubChem (CID 126065368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).