1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate

C18H22N2O2 — CID 86890637

IUPAC1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate
SMILESCC(C)(C)n1cc(C(=O)OC2CCc3ccccc3C2)cn1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)20-12-15(11-19-20)17(21)22-16-9-8-13-6-4-5-7-14(13)10-16/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyXRWVBICCXJIHOC-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.35
Rot. Bonds2

About 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate

1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate (PubChem CID 86890637) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate
PubChem CID86890637
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate
SMILESCC(C)(C)n1cc(C(=O)OC2CCc3ccccc3C2)cn1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)20-12-15(11-19-20)17(21)22-16-9-8-13-6-4-5-7-14(13)10-16/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyXRWVBICCXJIHOC-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate (CID 86890637) is 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate is CC(C)(C)n1cc(C(=O)OC2CCc3ccccc3C2)cn1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate?
The InChIKey is XRWVBICCXJIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)20-12-15(11-19-20)17(21)22-16-9-8-13-6-4-5-7-14(13)10-16/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate?
1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-2-yl 1-tert-butylpyrazole-4-carboxylate is sourced from PubChem (CID 86890637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).