1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane

C29H47N3O — CID 155733161

IUPAC1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CCC2C(C)(C)Cn2cc(C#N)cn2)C1.COC
InChIInChI=1S/C27H41N3.C2H6O/c1-18-5-7-21-20(13-18)6-8-23-22(21)11-12-27(4)24(23)9-10-25(27)26(2,3)17-30-16-19(14-28)15-29-30;1-3-2/h15-16,18,20-25H,5-13,17H2,1-4H3;1-2H3
InChIKeyPVGCLNNBEFGFJB-UHFFFAOYSA-N
MW453.72 g/mol
LogP6.95
Rot. Bonds3

About 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane

1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane (PubChem CID 155733161) has the molecular formula C29H47N3O and a molecular weight of 453.72 g/mol. Its IUPAC name is 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane.

Molecular Properties

Compound Name1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
PubChem CID155733161
Molecular FormulaC29H47N3O
Molecular Weight453.72 g/mol
Exact Mass453.37
IUPAC Name1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CCC2C(C)(C)Cn2cc(C#N)cn2)C1.COC
InChIInChI=1S/C27H41N3.C2H6O/c1-18-5-7-21-20(13-18)6-8-23-22(21)11-12-27(4)24(23)9-10-25(27)26(2,3)17-30-16-19(14-28)15-29-30;1-3-2/h15-16,18,20-25H,5-13,17H2,1-4H3;1-2H3
InChIKeyPVGCLNNBEFGFJB-UHFFFAOYSA-N
XLogP6.95
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane with MolForge

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Related Compounds

1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpropyl]pyrazole-4-carbonitrile
CID 155339645
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350102
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350095
1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155752348
1-[(2S)-2-methoxy-2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170228745
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
1-[[[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]sulfonimidoyl]methyl]pyrazole-4-carbonitrile
CID 155395278
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
CID 170229553
carbonic acid;1-[2-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;ethane
CID 156845765
1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
CID 156859421
8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile
CID 163383794
1-[(2R)-2-[(5R)-2-ethyl-3,5,13-trimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155733259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane?
The IUPAC name of 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane (CID 155733161) is 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane.
What is the SMILES notation for 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane?
The canonical SMILES for 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane is CC1CCC2C(CCC3C2CCC2(C)C3CCC2C(C)(C)Cn2cc(C#N)cn2)C1.COC.
What is the InChIKey of 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane?
The InChIKey is PVGCLNNBEFGFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3.C2H6O/c1-18-5-7-21-20(13-18)6-8-23-22(21)11-12-27(4)24(23)9-10-25(27)26(2,3)17-30-16-19(14-28)15-29-30;1-3-2/h15-16,18,20-25H,5-13,17H2,1-4H3;1-2H3.
What are the key properties of 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane?
1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane has a molecular weight of 453.72 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane is sourced from PubChem (CID 155733161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).