ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate

C18H20N6O3S2 — CID 16750657

IUPACethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2c(SC)nn(-c3ccccc3)c2N)c1N
InChIInChI=1S/C18H20N6O3S2/c1-4-27-18(26)12-14(20)24(22-16(12)29-3)17(25)11-13(19)23(21-15(11)28-2)10-8-6-5-7-9-10/h5-9H,4,19-20H2,1-3H3
InChIKeyFYFMNYTYLIPYDI-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.54
Rot. Bonds6

About ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 16750657) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID16750657
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Nameethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2c(SC)nn(-c3ccccc3)c2N)c1N
InChIInChI=1S/C18H20N6O3S2/c1-4-27-18(26)12-14(20)24(22-16(12)29-3)17(25)11-13(19)23(21-15(11)28-2)10-8-6-5-7-9-10/h5-9H,4,19-20H2,1-3H3
InChIKeyFYFMNYTYLIPYDI-UHFFFAOYSA-N
XLogP2.54
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 16750657) is ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2c(SC)nn(-c3ccccc3)c2N)c1N.
What is the InChIKey of ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is FYFMNYTYLIPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-4-27-18(26)12-14(20)24(22-16(12)29-3)17(25)11-13(19)23(21-15(11)28-2)10-8-6-5-7-9-10/h5-9H,4,19-20H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 16750657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).