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

C14H16N4O3S — CID 2816407

IUPACethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C14H16N4O3S/c1-3-21-13(19)11-8-15-18-12(11)17-14(22)16-9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18,22)
InChIKeyUGIWPJOWXGBXGH-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.40
Rot. Bonds5

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

ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (PubChem CID 2816407) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
PubChem CID2816407
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C14H16N4O3S/c1-3-21-13(19)11-8-15-18-12(11)17-14(22)16-9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18,22)
InChIKeyUGIWPJOWXGBXGH-UHFFFAOYSA-N
XLogP2.40
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate (CID 2816407) is ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is UGIWPJOWXGBXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-21-13(19)11-8-15-18-12(11)17-14(22)16-9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18,22).
What are the key properties of ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methoxyphenyl)carbamothioylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2816407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).