2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

C10H16N2O — CID 61381918

IUPAC2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCCCCN1N=C2CCCC2C1=O
InChIInChI=1S/C10H16N2O/c1-2-3-7-12-10(13)8-5-4-6-9(8)11-12/h8H,2-7H2,1H3
InChIKeyXQYRUUGOCXHYGJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.78
Rot. Bonds3

About 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 61381918) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID61381918
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCCCCN1N=C2CCCC2C1=O
InChIInChI=1S/C10H16N2O/c1-2-3-7-12-10(13)8-5-4-6-9(8)11-12/h8H,2-7H2,1H3
InChIKeyXQYRUUGOCXHYGJ-UHFFFAOYSA-N
XLogP1.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61414670
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
2-propyl-3a,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-one
CID 106468607
2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382682
2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382764
3-tert-butyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 78208161
4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one
CID 139680162
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one
CID 139680155
6-icosyloxan-2-one
CID 100966702
(3aR,6aS)-5-butyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 46201487

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 61381918) is 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is CCCCN1N=C2CCCC2C1=O.
What is the InChIKey of 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is XQYRUUGOCXHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-7-12-10(13)8-5-4-6-9(8)11-12/h8H,2-7H2,1H3.
What are the key properties of 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 61381918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).