butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate

C12H14N4O3S — CID 646212

IUPACbutan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate
SMILESCCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1
InChIInChI=1S/C12H14N4O3S/c1-3-8(2)19-12(18)16-6-4-9(15-16)10(17)14-11-13-5-7-20-11/h4-8H,3H2,1-2H3,(H,13,14,17)
InChIKeyVBEFKKAUPMBZSB-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.38
Rot. Bonds4

About butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate

butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate (PubChem CID 646212) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate
PubChem CID646212
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namebutan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate
SMILESCCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1
InChIInChI=1S/C12H14N4O3S/c1-3-8(2)19-12(18)16-6-4-9(15-16)10(17)14-11-13-5-7-20-11/h4-8H,3H2,1-2H3,(H,13,14,17)
InChIKeyVBEFKKAUPMBZSB-UHFFFAOYSA-N
XLogP2.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate?
The IUPAC name of butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate (CID 646212) is butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate.
What is the SMILES notation for butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate?
The canonical SMILES for butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate is CCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1.
What is the InChIKey of butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate?
The InChIKey is VBEFKKAUPMBZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-8(2)19-12(18)16-6-4-9(15-16)10(17)14-11-13-5-7-20-11/h4-8H,3H2,1-2H3,(H,13,14,17).
What are the key properties of butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate?
butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(1,3-thiazol-2-ylcarbamoyl)pyrazole-1-carboxylate is sourced from PubChem (CID 646212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).