(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide

C12H12N6O3 — CID 98119033

IUPAC(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
SMILESCC1=NN(C(N)=O)C(=O)[C@H]1/N=N/c1ccc(C(N)=O)cc1
InChIInChI=1S/C12H12N6O3/c1-6-9(11(20)18(17-6)12(14)21)16-15-8-4-2-7(3-5-8)10(13)19/h2-5,9H,1H3,(H2,13,19)(H2,14,21)/b16-15+/t9-/m0/s1
InChIKeyDTSCXBWRUIMYCT-FZQCLQRZSA-N
MW288.27 g/mol
LogP0.53
Rot. Bonds3

About (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide

(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide (PubChem CID 98119033) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
PubChem CID98119033
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
SMILESCC1=NN(C(N)=O)C(=O)[C@H]1/N=N/c1ccc(C(N)=O)cc1
InChIInChI=1S/C12H12N6O3/c1-6-9(11(20)18(17-6)12(14)21)16-15-8-4-2-7(3-5-8)10(13)19/h2-5,9H,1H3,(H2,13,19)(H2,14,21)/b16-15+/t9-/m0/s1
InChIKeyDTSCXBWRUIMYCT-FZQCLQRZSA-N
XLogP0.53
TPSA143.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.53
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

4-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
CID 3819848
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
4-[(3-bromo-4-methylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106406
(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499272
N-[4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
CID 98537868
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 46226710
2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
2-[[(4R)-1-[3-(4-carboxyanilino)-3-oxopropanoyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98540984
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106497

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide?
The IUPAC name of (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide (CID 98119033) is (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide.
What is the SMILES notation for (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide?
The canonical SMILES for (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide is CC1=NN(C(N)=O)C(=O)[C@H]1/N=N/c1ccc(C(N)=O)cc1.
What is the InChIKey of (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide?
The InChIKey is DTSCXBWRUIMYCT-FZQCLQRZSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-6-9(11(20)18(17-6)12(14)21)16-15-8-4-2-7(3-5-8)10(13)19/h2-5,9H,1H3,(H2,13,19)(H2,14,21)/b16-15+/t9-/m0/s1.
What are the key properties of (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide?
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide has a molecular weight of 288.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 98119033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).