4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole

C23H34N2 — CID 145443107

IUPAC4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole
SMILESCC1CCC2C(CCC3C2CCC2(C)C(c4cnn(C)c4)=CCC32)C1
InChIInChI=1S/C23H34N2/c1-15-4-6-18-16(12-15)5-7-20-19(18)10-11-23(2)21(8-9-22(20)23)17-13-24-25(3)14-17/h8,13-16,18-20,22H,4-7,9-12H2,1-3H3
InChIKeyVMGWDEHHFVRCPS-UHFFFAOYSA-N
MW338.54 g/mol
LogP5.70
Rot. Bonds1

About 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole

4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole (PubChem CID 145443107) has the molecular formula C23H34N2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole
PubChem CID145443107
Molecular FormulaC23H34N2
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC Name4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole
SMILESCC1CCC2C(CCC3C2CCC2(C)C(c4cnn(C)c4)=CCC32)C1
InChIInChI=1S/C23H34N2/c1-15-4-6-18-16(12-15)5-7-20-19(18)10-11-23(2)21(8-9-22(20)23)17-13-24-25(3)14-17/h8,13-16,18-20,22H,4-7,9-12H2,1-3H3
InChIKeyVMGWDEHHFVRCPS-UHFFFAOYSA-N
XLogP5.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole?
The IUPAC name of 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole (CID 145443107) is 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole?
The canonical SMILES for 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole is CC1CCC2C(CCC3C2CCC2(C)C(c4cnn(C)c4)=CCC32)C1.
What is the InChIKey of 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole?
The InChIKey is VMGWDEHHFVRCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2/c1-15-4-6-18-16(12-15)5-7-20-19(18)10-11-23(2)21(8-9-22(20)23)17-13-24-25(3)14-17/h8,13-16,18-20,22H,4-7,9-12H2,1-3H3.
What are the key properties of 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole?
4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole has a molecular weight of 338.54 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-1-methylpyrazole is sourced from PubChem (CID 145443107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).