tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate

C18H19N5O3S — CID 166216673

IUPACtert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
SMILESCc1nsc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)n1
InChIInChI=1S/C18H19N5O3S/c1-11-19-17(27-22-11)20-15(24)13-10-14(16(25)26-18(2,3)4)23(21-13)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,19,20,22,24)
InChIKeyCQQJEJMEIJHARZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate

tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate (PubChem CID 166216673) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
PubChem CID166216673
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Nametert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
SMILESCc1nsc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)n1
InChIInChI=1S/C18H19N5O3S/c1-11-19-17(27-22-11)20-15(24)13-10-14(16(25)26-18(2,3)4)23(21-13)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,19,20,22,24)
InChIKeyCQQJEJMEIJHARZ-UHFFFAOYSA-N
XLogP3.24
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate (CID 166216673) is tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate is Cc1nsc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)n1.
What is the InChIKey of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
The InChIKey is CQQJEJMEIJHARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-11-19-17(27-22-11)20-15(24)13-10-14(16(25)26-18(2,3)4)23(21-13)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,19,20,22,24).
What are the key properties of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 166216673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).