2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C25H36N2O2 — CID 71833825

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCc1nn(C)cc1C=C1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O
InChIInChI=1S/C25H36N2O2/c1-15-17(14-27(4)26-15)11-16-13-25(3)18(12-22(16)28)5-6-19-20-7-8-23(29)24(20,2)10-9-21(19)25/h11,14,18-21,23,29H,5-10,12-13H2,1-4H3
InChIKeyYRSVSKDJZCUHAF-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.69
Rot. Bonds1

About 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 71833825) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID71833825
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCc1nn(C)cc1C=C1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O
InChIInChI=1S/C25H36N2O2/c1-15-17(14-27(4)26-15)11-16-13-25(3)18(12-22(16)28)5-6-19-20-7-8-23(29)24(20,2)10-9-21(19)25/h11,14,18-21,23,29H,5-10,12-13H2,1-4H3
InChIKeyYRSVSKDJZCUHAF-UHFFFAOYSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2Z)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 19615767
(3R,5S,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99575718
(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99637727
(3R,5S,8S,9R,10S,13S,14R,16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124767921
(3R,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99575717
(16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6422891
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(3S,5S,8S,9R,10S,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124902949
(8R,9R,10S,13S,14S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57495132
(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99646617
17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579666

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 71833825) is 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is Cc1nn(C)cc1C=C1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YRSVSKDJZCUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-15-17(14-27(4)26-15)11-16-13-25(3)18(12-22(16)28)5-6-19-20-7-8-23(29)24(20,2)10-9-21(19)25/h11,14,18-21,23,29H,5-10,12-13H2,1-4H3.
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 396.58 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).