N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide

C28H27N5O3 — CID 73340921

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide
SMILESCc1c(NC(=O)C2C(=O)NNC(c3ccccc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H27N5O3/c1-18-24(28(36)33(32(18)2)21-16-10-5-11-17-21)29-26(34)23-22(19-12-6-3-7-13-19)25(30-31-27(23)35)20-14-8-4-9-15-20/h3-17,22-23,25,30H,1-2H3,(H,29,34)(H,31,35)
InChIKeyIRERLAVNKWFIIA-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.20
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide (PubChem CID 73340921) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide
PubChem CID73340921
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide
SMILESCc1c(NC(=O)C2C(=O)NNC(c3ccccc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H27N5O3/c1-18-24(28(36)33(32(18)2)21-16-10-5-11-17-21)29-26(34)23-22(19-12-6-3-7-13-19)25(30-31-27(23)35)20-14-8-4-9-15-20/h3-17,22-23,25,30H,1-2H3,(H,29,34)(H,31,35)
InChIKeyIRERLAVNKWFIIA-UHFFFAOYSA-N
XLogP3.20
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopiperidine-3-carboxamide
CID 664928
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
N-[4-(dimethylamino)phenyl]-3-oxo-5,6-diphenyldiazinane-4-carboxamide
CID 73340916
cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-2-carboxamide
CID 119669112
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52990955
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
(2S,4S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylpiperidine-4-carboxamide
CID 120615912
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 1101671
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide (CID 73340921) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide is Cc1c(NC(=O)C2C(=O)NNC(c3ccccc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide?
The InChIKey is IRERLAVNKWFIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-18-24(28(36)33(32(18)2)21-16-10-5-11-17-21)29-26(34)23-22(19-12-6-3-7-13-19)25(30-31-27(23)35)20-14-8-4-9-15-20/h3-17,22-23,25,30H,1-2H3,(H,29,34)(H,31,35).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-oxo-5,6-diphenyldiazinane-4-carboxamide is sourced from PubChem (CID 73340921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).