1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

C21H26BrN3O — CID 2951754

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)CCCC1
InChIInChI=1S/C21H26BrN3O/c1-13-8-9-20-18(10-13)17-6-4-5-7-19(17)24(20)11-16(26)12-25-15(3)21(22)14(2)23-25/h8-10,16,26H,4-7,11-12H2,1-3H3
InChIKeyOTRIUFXWRGHKRY-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.47
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol (PubChem CID 2951754) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
PubChem CID2951754
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)CCCC1
InChIInChI=1S/C21H26BrN3O/c1-13-8-9-20-18(10-13)17-6-4-5-7-19(17)24(20)11-16(26)12-25-15(3)21(22)14(2)23-25/h8-10,16,26H,4-7,11-12H2,1-3H3
InChIKeyOTRIUFXWRGHKRY-UHFFFAOYSA-N
XLogP4.47
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol (CID 2951754) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol is Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)CCCC1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The InChIKey is OTRIUFXWRGHKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-13-8-9-20-18(10-13)17-6-4-5-7-19(17)24(20)11-16(26)12-25-15(3)21(22)14(2)23-25/h8-10,16,26H,4-7,11-12H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol has a molecular weight of 416.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 2951754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).