1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone

C15H22N2O — CID 114963969

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)C2CCC3CCCCC3C2)cn1
InChIInChI=1S/C15H22N2O/c1-17-10-14(9-16-17)15(18)13-7-6-11-4-2-3-5-12(11)8-13/h9-13H,2-8H2,1H3
InChIKeyWDJCPBVFOJJVNP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.21
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 114963969) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID114963969
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)C2CCC3CCCCC3C2)cn1
InChIInChI=1S/C15H22N2O/c1-17-10-14(9-16-17)15(18)13-7-6-11-4-2-3-5-12(11)8-13/h9-13H,2-8H2,1H3
InChIKeyWDJCPBVFOJJVNP-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methylpyrazol-4-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone (CID 114963969) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)C2CCC3CCCCC3C2)cn1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is WDJCPBVFOJJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-17-10-14(9-16-17)15(18)13-7-6-11-4-2-3-5-12(11)8-13/h9-13H,2-8H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 246.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 114963969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).