4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide

C13H11Cl2N5O3S — CID 4220288

IUPAC4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C13H11Cl2N5O3S/c1-6-10(15)11(19(2)18-6)12(21)17-13(24)16-8-4-3-7(14)5-9(8)20(22)23/h3-5H,1-2H3,(H2,16,17,21,24)
InChIKeyMZRFMRFDXODGMB-UHFFFAOYSA-N
MW388.24 g/mol
LogP3.07
Rot. Bonds3

About 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 4220288) has the molecular formula C13H11Cl2N5O3S and a molecular weight of 388.24 g/mol. Its IUPAC name is 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID4220288
Molecular FormulaC13H11Cl2N5O3S
Molecular Weight388.24 g/mol
Exact Mass387.00
IUPAC Name4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C13H11Cl2N5O3S/c1-6-10(15)11(19(2)18-6)12(21)17-13(24)16-8-4-3-7(14)5-9(8)20(22)23/h3-5H,1-2H3,(H2,16,17,21,24)
InChIKeyMZRFMRFDXODGMB-UHFFFAOYSA-N
XLogP3.07
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (CID 4220288) is 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is MZRFMRFDXODGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O3S/c1-6-10(15)11(19(2)18-6)12(21)17-13(24)16-8-4-3-7(14)5-9(8)20(22)23/h3-5H,1-2H3,(H2,16,17,21,24).
What are the key properties of 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 388.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 4220288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).