ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

C13H13N5O4S — CID 15100295

IUPACethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4S/c1-2-22-12(19)10-7-14-17-11(10)16-13(23)15-8-3-5-9(6-4-8)18(20)21/h3-7H,2H2,1H3,(H3,14,15,16,17,23)
InChIKeyCGSQJDMWKPSXMB-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.30
Rot. Bonds5

About ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (PubChem CID 15100295) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
PubChem CID15100295
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Nameethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4S/c1-2-22-12(19)10-7-14-17-11(10)16-13(23)15-8-3-5-9(6-4-8)18(20)21/h3-7H,2H2,1H3,(H3,14,15,16,17,23)
InChIKeyCGSQJDMWKPSXMB-UHFFFAOYSA-N
XLogP2.30
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
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 ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (CID 15100295) is ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is CGSQJDMWKPSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-2-22-12(19)10-7-14-17-11(10)16-13(23)15-8-3-5-9(6-4-8)18(20)21/h3-7H,2H2,1H3,(H3,14,15,16,17,23).
What are the key properties of ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 335.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-nitrophenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 15100295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).