3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one

C17H26N2O — CID 123295240

IUPAC3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one
SMILESCC(C)CC(=O)C1=CCc2c(C(C)C)n[nH]c2CCC1
InChIInChI=1S/C17H26N2O/c1-11(2)10-16(20)13-6-5-7-15-14(9-8-13)17(12(3)4)19-18-15/h8,11-12H,5-7,9-10H2,1-4H3,(H,18,19)
InChIKeyRFINXANVUICOLX-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.95
Rot. Bonds4

About 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one

3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one (PubChem CID 123295240) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one
PubChem CID123295240
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one
SMILESCC(C)CC(=O)C1=CCc2c(C(C)C)n[nH]c2CCC1
InChIInChI=1S/C17H26N2O/c1-11(2)10-16(20)13-6-5-7-15-14(9-8-13)17(12(3)4)19-18-15/h8,11-12H,5-7,9-10H2,1-4H3,(H,18,19)
InChIKeyRFINXANVUICOLX-UHFFFAOYSA-N
XLogP3.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one (CID 123295240) is 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one is CC(C)CC(=O)C1=CCc2c(C(C)C)n[nH]c2CCC1.
What is the InChIKey of 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one?
The InChIKey is RFINXANVUICOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-11(2)10-16(20)13-6-5-7-15-14(9-8-13)17(12(3)4)19-18-15/h8,11-12H,5-7,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one?
3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propan-2-yl-4,7,8,9-tetrahydro-1H-cycloocta[c]pyrazol-6-yl)butan-1-one is sourced from PubChem (CID 123295240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).