(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide

C17H17N3O3 — CID 6936875

IUPAC(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2C(=O)NN[C@@H]2c2ccccc2O)c1
InChIInChI=1S/C17H17N3O3/c1-10-5-4-6-11(9-10)18-16(22)14-15(19-20-17(14)23)12-7-2-3-8-13(12)21/h2-9,14-15,19,21H,1H3,(H,18,22)(H,20,23)/t14-,15+/m0/s1
InChIKeyFQUFGSBBJUKVRW-LSDHHAIUSA-N
MW311.34 g/mol
LogP1.63
Rot. Bonds3

About (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide

(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide (PubChem CID 6936875) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide
PubChem CID6936875
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2C(=O)NN[C@@H]2c2ccccc2O)c1
InChIInChI=1S/C17H17N3O3/c1-10-5-4-6-11(9-10)18-16(22)14-15(19-20-17(14)23)12-7-2-3-8-13(12)21/h2-9,14-15,19,21H,1H3,(H,18,22)(H,20,23)/t14-,15+/m0/s1
InChIKeyFQUFGSBBJUKVRW-LSDHHAIUSA-N
XLogP1.63
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10R,17S)-N-(3-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581055
N-(3-methylphenyl)acetamide
CID 10843
2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
3,3-difluoro-N-(3-methylphenyl)cyclobutane-1-carboxamide
CID 126781653
6-methyl-4-[(3-methylphenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylic acid
CID 20842916
4-N-(3,5-dimethylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150418
(15R,16R)-N-(3-methylphenyl)-16-propyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 7046409
N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
CID 139526446
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
2,5-dihydroxy-1-N,4-N-bis(3-methylphenyl)-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxamide
CID 98096567
N-(3-methylphenyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 2956170
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide?
The IUPAC name of (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide (CID 6936875) is (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide is Cc1cccc(NC(=O)[C@H]2C(=O)NN[C@@H]2c2ccccc2O)c1.
What is the InChIKey of (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide?
The InChIKey is FQUFGSBBJUKVRW-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-5-4-6-11(9-10)18-16(22)14-15(19-20-17(14)23)12-7-2-3-8-13(12)21/h2-9,14-15,19,21H,1H3,(H,18,22)(H,20,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide?
(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide is sourced from PubChem (CID 6936875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).