hexyl thieno[3,2-d]pyrazole-1-carboxylate

C12H16N2O2S — CID 154460470

IUPAChexyl thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCCCCCOC(=O)n1ncc2ccsc21
InChIInChI=1S/C12H16N2O2S/c1-2-3-4-5-7-16-12(15)14-11-10(9-13-14)6-8-17-11/h6,8-9H,2-5,7H2,1H3
InChIKeyNURAJKJPLUKQBW-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.66
Rot. Bonds5

About hexyl thieno[3,2-d]pyrazole-1-carboxylate

hexyl thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 154460470) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is hexyl thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Namehexyl thieno[3,2-d]pyrazole-1-carboxylate
PubChem CID154460470
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namehexyl thieno[3,2-d]pyrazole-1-carboxylate
SMILESCCCCCCOC(=O)n1ncc2ccsc21
InChIInChI=1S/C12H16N2O2S/c1-2-3-4-5-7-16-12(15)14-11-10(9-13-14)6-8-17-11/h6,8-9H,2-5,7H2,1H3
InChIKeyNURAJKJPLUKQBW-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
hexyl pyrazole-1-carboxylate
CID 134846736
heptyl thiophene-2-carboxylate
CID 574115
tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate
CID 86711081
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
nonyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315598
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 4-amino-1-methylpyrazole-5-carboxylate
CID 65357273
decyl 2-thiophen-2-ylacetate
CID 566129

Frequently Asked Questions

What is the IUPAC name of hexyl thieno[3,2-d]pyrazole-1-carboxylate?
The IUPAC name of hexyl thieno[3,2-d]pyrazole-1-carboxylate (CID 154460470) is hexyl thieno[3,2-d]pyrazole-1-carboxylate.
What is the SMILES notation for hexyl thieno[3,2-d]pyrazole-1-carboxylate?
The canonical SMILES for hexyl thieno[3,2-d]pyrazole-1-carboxylate is CCCCCCOC(=O)n1ncc2ccsc21.
What is the InChIKey of hexyl thieno[3,2-d]pyrazole-1-carboxylate?
The InChIKey is NURAJKJPLUKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-3-4-5-7-16-12(15)14-11-10(9-13-14)6-8-17-11/h6,8-9H,2-5,7H2,1H3.
What are the key properties of hexyl thieno[3,2-d]pyrazole-1-carboxylate?
hexyl thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 154460470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).