2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C11H18N2O — CID 66021492

IUPAC2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESCC(C)n1[nH]c2c(c1=O)CCCCC2
InChIInChI=1S/C11H18N2O/c1-8(2)13-11(14)9-6-4-3-5-7-10(9)12-13/h8,12H,3-7H2,1-2H3
InChIKeyORWJWUYFMNHTED-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.03
Rot. Bonds1

About 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 66021492) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID66021492
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESCC(C)n1[nH]c2c(c1=O)CCCCC2
InChIInChI=1S/C11H18N2O/c1-8(2)13-11(14)9-6-4-3-5-7-10(9)12-13/h8,12H,3-7H2,1-2H3
InChIKeyORWJWUYFMNHTED-UHFFFAOYSA-N
XLogP2.03
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 66021697
2-(2-methylpropyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 66020860
2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid
CID 66023180
2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 66021668
2-methyl-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
CID 82413792
2-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 105496823
2-(2-aminoethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 105433473
2-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 66023131
2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 66022313
2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 66022503
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]indolizin-3-one
CID 58043966
2-pyridin-4-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 66022934

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 66021492) is 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is CC(C)n1[nH]c2c(c1=O)CCCCC2.
What is the InChIKey of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is ORWJWUYFMNHTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(2)13-11(14)9-6-4-3-5-7-10(9)12-13/h8,12H,3-7H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 66021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).