ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate

C19H22N6O3S — CID 56536653

IUPACethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3n[nH]c(=S)n3C)cc2)c1C
InChIInChI=1S/C19H22N6O3S/c1-4-28-18(27)15-11-21-25(12(15)2)14-7-5-13(6-8-14)17(26)20-10-9-16-22-23-19(29)24(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,20,26)(H,23,29)
InChIKeyFEESKCFIBNDMRI-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.12
Rot. Bonds7

About ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 56536653) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID56536653
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Nameethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3n[nH]c(=S)n3C)cc2)c1C
InChIInChI=1S/C19H22N6O3S/c1-4-28-18(27)15-11-21-25(12(15)2)14-7-5-13(6-8-14)17(26)20-10-9-16-22-23-19(29)24(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,20,26)(H,23,29)
InChIKeyFEESKCFIBNDMRI-UHFFFAOYSA-N
XLogP2.12
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
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CID 86692424
ethyl 5-amino-1-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
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ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate
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ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 56536653) is ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3n[nH]c(=S)n3C)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is FEESKCFIBNDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-4-28-18(27)15-11-21-25(12(15)2)14-7-5-13(6-8-14)17(26)20-10-9-16-22-23-19(29)24(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,20,26)(H,23,29).
What are the key properties of ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56536653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).