ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate

C20H18Cl2N4O3S — CID 11081100

IUPACethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)n[nH]c1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)16-17(24-20(28)23-13-8-9-14(21)15(22)10-13)25-26-18(16)30-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H3,23,24,25,26,28)
InChIKeyGJTFLZIEJAFFKD-UHFFFAOYSA-N
MW465.36 g/mol
LogP5.83
Rot. Bonds7

About ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate

ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate (PubChem CID 11081100) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate
PubChem CID11081100
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Nameethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)n[nH]c1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)16-17(24-20(28)23-13-8-9-14(21)15(22)10-13)25-26-18(16)30-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H3,23,24,25,26,28)
InChIKeyGJTFLZIEJAFFKD-UHFFFAOYSA-N
XLogP5.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate (CID 11081100) is ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)n[nH]c1NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is GJTFLZIEJAFFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)16-17(24-20(28)23-13-8-9-14(21)15(22)10-13)25-26-18(16)30-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H3,23,24,25,26,28).
What are the key properties of ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate?
ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 465.36 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-5-[(3,4-dichlorophenyl)carbamoylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 11081100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).