N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide

C17H16ClN3O2 — CID 889268

IUPACN-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)NN[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O2/c1-10-3-2-4-12(9-10)16(22)19-15-14(20-21-17(15)23)11-5-7-13(18)8-6-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15+/m0/s1
InChIKeyDKVMDBSQBOIJMP-LSDHHAIUSA-N
MW329.79 g/mol
LogP2.12
Rot. Bonds3

About N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide

N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide (PubChem CID 889268) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
PubChem CID889268
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC NameN-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H]2C(=O)NN[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O2/c1-10-3-2-4-12(9-10)16(22)19-15-14(20-21-17(15)23)11-5-7-13(18)8-6-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15+/m0/s1
InChIKeyDKVMDBSQBOIJMP-LSDHHAIUSA-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-[(3R,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
CID 40931927
4-chloro-N-[(3S,4S)-3-(4-methylphenyl)-5-oxopyrazolidin-4-yl]benzamide
CID 126065368
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-[(4S,5S)-3-oxo-5-phenylpyrazolidin-4-yl]benzamide
CID 753274
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(4-methylphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126070630
N-[(3S,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-4-methylbenzamide
CID 124664282
N-[(1Z,4R,5R)-5-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126063386
N-[(4S,5R)-4-(4-chlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137269164
N-[(1Z,4R,5S)-5-(4-chlorophenyl)-1-[(4-fluorophenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126080159
N-[(1Z,4S,5S)-5-(4-chlorophenyl)-1-[(3-methoxyphenyl)methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126060774
N-[(1Z,4S,5R)-5-(4-chlorophenyl)-1-[[4-(dimethylamino)phenyl]methylidene]-3-oxopyrazolidin-1-ium-4-yl]-3-methylbenzamide
CID 126068511

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide?
The IUPAC name of N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide (CID 889268) is N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H]2C(=O)NN[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide?
The InChIKey is DKVMDBSQBOIJMP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-3-2-4-12(9-10)16(22)19-15-14(20-21-17(15)23)11-5-7-13(18)8-6-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide?
N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide 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 N-[(3S,4R)-3-(4-chlorophenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide is sourced from PubChem (CID 889268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).