tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate

C14H16N2O3S — CID 90729528

IUPACtert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
SMILESCC(=O)c1cc(-c2cnn(C(=O)OC(C)(C)C)c2)cs1
InChIInChI=1S/C14H16N2O3S/c1-9(17)12-5-10(8-20-12)11-6-15-16(7-11)13(18)19-14(2,3)4/h5-8H,1-4H3
InChIKeyLSFVEBFYOFMRKX-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate

tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate (PubChem CID 90729528) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
PubChem CID90729528
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nametert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
SMILESCC(=O)c1cc(-c2cnn(C(=O)OC(C)(C)C)c2)cs1
InChIInChI=1S/C14H16N2O3S/c1-9(17)12-5-10(8-20-12)11-6-15-16(7-11)13(18)19-14(2,3)4/h5-8H,1-4H3
InChIKeyLSFVEBFYOFMRKX-UHFFFAOYSA-N
XLogP3.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 3-chloro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 67085092
tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
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tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate (CID 90729528) is tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate is CC(=O)c1cc(-c2cnn(C(=O)OC(C)(C)C)c2)cs1.
What is the InChIKey of tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate?
The InChIKey is LSFVEBFYOFMRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(17)12-5-10(8-20-12)11-6-15-16(7-11)13(18)19-14(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate?
tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 90729528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).