2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C17H22N2O — CID 66021724

IUPAC2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=c1c2c([nH]n1CCCc1ccccc1)CCCCC2
InChIInChI=1S/C17H22N2O/c20-17-15-11-5-2-6-12-16(15)18-19(17)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,18H,2,5-7,10-13H2
InChIKeyMHTBSUCORPDWGT-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.08
Rot. Bonds4

About 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 66021724) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID66021724
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESO=c1c2c([nH]n1CCCc1ccccc1)CCCCC2
InChIInChI=1S/C17H22N2O/c20-17-15-11-5-2-6-12-16(15)18-19(17)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,18H,2,5-7,10-13H2
InChIKeyMHTBSUCORPDWGT-UHFFFAOYSA-N
XLogP3.08
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
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2-benzyl-6-[(4-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
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CID 18829368
1,4-bis(3-phenylpropyl)benzene
CID 59467322
butylbenzene;pyrrolidin-2-one
CID 175394564
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110413693
1-(4-phenylbutyl)piperidin-3-one
CID 114333663
1-(3-phenylpropyl)piperazine-2,5-dione
CID 64874242
(3R)-3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
CID 94237309

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 66021724) is 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is O=c1c2c([nH]n1CCCc1ccccc1)CCCCC2.
What is the InChIKey of 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is MHTBSUCORPDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c20-17-15-11-5-2-6-12-16(15)18-19(17)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,18H,2,5-7,10-13H2.
What are the key properties of 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 270.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 66021724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).