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

C17H16ClN3O3 — CID 126058670

IUPAC4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide
SMILESCOc1ccc([C@H]2NNC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClN3O3/c1-24-13-8-4-10(5-9-13)14-15(17(23)21-20-14)19-16(22)11-2-6-12(18)7-3-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15+/m1/s1
InChIKeyGYSVYFKSEHLGKB-CABCVRRESA-N
MW345.79 g/mol
LogP1.82
Rot. Bonds4

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

4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide (PubChem CID 126058670) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide
PubChem CID126058670
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide
SMILESCOc1ccc([C@H]2NNC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClN3O3/c1-24-13-8-4-10(5-9-13)14-15(17(23)21-20-14)19-16(22)11-2-6-12(18)7-3-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15+/m1/s1
InChIKeyGYSVYFKSEHLGKB-CABCVRRESA-N
XLogP1.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-4-methylbenzamide
CID 124664282
4-methoxy-N-[(4S,5S)-3-oxo-5-phenylpyrazolidin-4-yl]benzamide
CID 126061360
4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide
CID 126065368
N-[(3R,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
CID 40931927
N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
CID 889268
N-[(4S,5S)-3-oxo-5-phenylpyrazolidin-4-yl]benzamide
CID 753274
N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide
CID 1110734
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]-4-methylbenzamide
CID 126063710
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126064373
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-3-oxo-1-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-ium-4-yl]-4-methoxybenzamide
CID 126062780
4-chloro-N-[(1Z,4R,5R)-5-(4-methoxyphenyl)-1-[(2-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067526
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide (CID 126058670) is 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide is COc1ccc([C@H]2NNC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide?
The InChIKey is GYSVYFKSEHLGKB-CABCVRRESA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-24-13-8-4-10(5-9-13)14-15(17(23)21-20-14)19-16(22)11-2-6-12(18)7-3-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15+/m1/s1.
What are the key properties of 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide?
4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide has a molecular weight of 345.79 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide is sourced from PubChem (CID 126058670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).