1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate

C16H24N2O2 — CID 86889911

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OC2CCC3CCCCC3C2)nn1C
InChIInChI=1S/C16H24N2O2/c1-11-9-15(17-18(11)2)16(19)20-14-8-7-12-5-3-4-6-13(12)10-14/h9,12-14H,3-8,10H2,1-2H3
InChIKeyYQRCEXFIIPYPFU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.24
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate (PubChem CID 86889911) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate
PubChem CID86889911
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OC2CCC3CCCCC3C2)nn1C
InChIInChI=1S/C16H24N2O2/c1-11-9-15(17-18(11)2)16(19)20-14-8-7-12-5-3-4-6-13(12)10-14/h9,12-14H,3-8,10H2,1-2H3
InChIKeyYQRCEXFIIPYPFU-UHFFFAOYSA-N
XLogP3.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate (CID 86889911) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate is Cc1cc(C(=O)OC2CCC3CCCCC3C2)nn1C.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is YQRCEXFIIPYPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-9-15(17-18(11)2)16(19)20-14-8-7-12-5-3-4-6-13(12)10-14/h9,12-14H,3-8,10H2,1-2H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 86889911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).