1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone

C25H40N2O2 — CID 146206568

IUPAC1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone
SMILESCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]23)[C@@]1(C)CCCO
InChIInChI=1S/C25H40N2O2/c1-4-18-7-8-19-20-9-10-22(23(29)17-27-15-6-14-26-27)25(20,3)13-11-21(19)24(18,2)12-5-16-28/h6,14-15,18-22,28H,4-5,7-13,16-17H2,1-3H3/t18-,19+,20+,21+,22-,24+,25+/m1/s1
InChIKeyKIRDXSQWUPWCON-OKTORKBISA-N
MW400.61 g/mol
LogP5.11
Rot. Bonds7

About 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone

1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone (PubChem CID 146206568) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone
PubChem CID146206568
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone
SMILESCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]23)[C@@]1(C)CCCO
InChIInChI=1S/C25H40N2O2/c1-4-18-7-8-19-20-9-10-22(23(29)17-27-15-6-14-26-27)25(20,3)13-11-21(19)24(18,2)12-5-16-28/h6,14-15,18-22,28H,4-5,7-13,16-17H2,1-3H3/t18-,19+,20+,21+,22-,24+,25+/m1/s1
InChIKeyKIRDXSQWUPWCON-OKTORKBISA-N
XLogP5.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 69464289
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 123473258
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 170200306
1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 121290033
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688
1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone
CID 166762927
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazol-1-yl)ethanone
CID 146547741
1-[(3R,5R,10S,13S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118442431
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
1-[(1R,2R,5R,8R,11R,12S,15S,16S)-6-ethoxy-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazol-1-yl)ethanone
CID 135175814
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 140983658

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone (CID 146206568) is 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone is CC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]23)[C@@]1(C)CCCO.
What is the InChIKey of 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone?
The InChIKey is KIRDXSQWUPWCON-OKTORKBISA-N. The full InChI is InChI=1S/C25H40N2O2/c1-4-18-7-8-19-20-9-10-22(23(29)17-27-15-6-14-26-27)25(20,3)13-11-21(19)24(18,2)12-5-16-28/h6,14-15,18-22,28H,4-5,7-13,16-17H2,1-3H3/t18-,19+,20+,21+,22-,24+,25+/m1/s1.
What are the key properties of 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone?
1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone has a molecular weight of 400.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 146206568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).