methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate

C13H13N5O4 — CID 135496341

IUPACmethyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate
SMILESCOC(=O)/N=N/c1c(C)[nH]n(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C13H13N5O4/c1-8-10(15-16-13(21)22-2)11(19)18(17-8)12(20)14-9-6-4-3-5-7-9/h3-7,17H,1-2H3,(H,14,20)/b16-15+
InChIKeyNJJCKMSIFPOTSV-FOCLMDBBSA-N
MW303.28 g/mol
LogP2.42
Rot. Bonds2

About methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate

methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate (PubChem CID 135496341) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate
PubChem CID135496341
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Namemethyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate
SMILESCOC(=O)/N=N/c1c(C)[nH]n(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C13H13N5O4/c1-8-10(15-16-13(21)22-2)11(19)18(17-8)12(20)14-9-6-4-3-5-7-9/h3-7,17H,1-2H3,(H,14,20)/b16-15+
InChIKeyNJJCKMSIFPOTSV-FOCLMDBBSA-N
XLogP2.42
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N,5-bis(4-chlorophenyl)-3-oxo-4-phenyldiazenyl-1H-pyrazole-2-carboxamide
CID 135870046
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
methyl N-(4-anilino-2-methoxyphenyl)iminocarbamate
CID 155908090
dimethyl 1,2-bis(phenylcarbamoyl)diaziridine-3,3-dicarboxylate
CID 576688
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 7161590
N-phenylacetamide;toluene
CID 175205531
N-[4-[[5-methyl-3-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 155418136
3,3-dimethyl-1-N,2-N-diphenyldiaziridine-1,2-dicarboxamide
CID 2831867
3-amino-5-oxo-N-(4-phenoxyphenyl)-1H-pyrazole-2-carboxamide
CID 14198990
1-[(4-methylphenyl)methoxy]-2-oxo-N-phenylpyridine-3-carboxamide
CID 110383127
methyl N-phenyl-4-[4-(phenylcarbamoyl)phenyl]benzenecarboximidate
CID 122577817
2-[(4-methylbenzoyl)amino]-N-phenylbenzamide
CID 913419

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate?
The IUPAC name of methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate (CID 135496341) is methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate.
What is the SMILES notation for methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate?
The canonical SMILES for methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate is COC(=O)/N=N/c1c(C)[nH]n(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate?
The InChIKey is NJJCKMSIFPOTSV-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8-10(15-16-13(21)22-2)11(19)18(17-8)12(20)14-9-6-4-3-5-7-9/h3-7,17H,1-2H3,(H,14,20)/b16-15+.
What are the key properties of methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate?
methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate has a molecular weight of 303.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-methyl-3-oxo-2-(phenylcarbamoyl)-1H-pyrazol-4-yl]imino]carbamate is sourced from PubChem (CID 135496341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).