2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

C11H18N2O — CID 61414670

IUPAC2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCC(C)CCN1N=C2CCCC2C1=O
InChIInChI=1S/C11H18N2O/c1-8(2)6-7-13-11(14)9-4-3-5-10(9)12-13/h8-9H,3-7H2,1-2H3
InChIKeyWGUBVNLWDJTAPS-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.03
Rot. Bonds3

About 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 61414670) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID61414670
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCC(C)CCN1N=C2CCCC2C1=O
InChIInChI=1S/C11H18N2O/c1-8(2)6-7-13-11(14)9-4-3-5-10(9)12-13/h8-9H,3-7H2,1-2H3
InChIKeyWGUBVNLWDJTAPS-UHFFFAOYSA-N
XLogP2.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61381918
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382682
4-(3-aminopropyl)-5-methyl-2-(3-methylbutyl)-4H-pyrazol-3-one
CID 63972248
2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382764
4-(2-aminoethyl)-5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one
CID 63972249
4-(2-methylpropylsulfanyl)-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 75119049
3-hydroxy-1-(3-methylbutyl)piperidin-2-one
CID 117014091
4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one
CID 139680162
2-cyclopentyl-3-(3-methylbutyl)-5-propan-2-ylimidazolidin-4-one
CID 83238286
1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
CID 116837809
3-ethyl-2-(3-methylbutyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944241

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 61414670) is 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is CC(C)CCN1N=C2CCCC2C1=O.
What is the InChIKey of 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is WGUBVNLWDJTAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(2)6-7-13-11(14)9-4-3-5-10(9)12-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 61414670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).