4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C11H10ClN5OS — CID 4683230

IUPAC4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
InChIKeyOSJDAPBFVFNIFI-CCEZHUSRSA-N
MW295.75 g/mol
LogP2.65
Rot. Bonds2

About 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 4683230) has the molecular formula C11H10ClN5OS and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID4683230
Molecular FormulaC11H10ClN5OS
Molecular Weight295.75 g/mol
Exact Mass295.03
IUPAC Name4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
InChIKeyOSJDAPBFVFNIFI-CCEZHUSRSA-N
XLogP2.65
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(2-chloro-4-nitrophenyl)hydrazono]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 4304882
(4Z)-4-{2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1011222
(4Z)-4-[2-(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 3888169
3-(3-chlorophenyl)azo-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 7313808
4-[(E)-(3-chlorophenyl)azo]-5-hydroxy-3-[4-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
CID 136502359
5-amino-4-[(3-chlorophenyl)diazenyl]-1,2-dihydro-3H-pyrazol-3-one
CID 1500675
4-[(3-chlorophenyl)hydrazono]-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1011186
4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide
CID 136834935
5-amino-N-(4-chlorophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
CID 141529585
4-[(3-chloro-4-fluorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 135958494
4-[(2,4-Difluorophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 139082304
4-[(2,6-dichlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 3907178

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 4683230) is 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is OSJDAPBFVFNIFI-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-3-7(12)5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+.
What are the key properties of 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 295.75 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 4683230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).