N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine

C23H26BrN3O2 — CID 91332679

IUPACN-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
SMILESCc1c2c(Nc3cccc(Br)c3)[nH][nH]c-2c2cc(OC(C)C)c(OC(C)C)cc12
InChIInChI=1S/C23H26BrN3O2/c1-12(2)28-19-10-17-14(5)21-22(18(17)11-20(19)29-13(3)4)26-27-23(21)25-16-8-6-7-15(24)9-16/h6-13,25-27H,1-5H3
InChIKeyGQXGSESPKVAWST-UHFFFAOYSA-N
MW456.38 g/mol
LogP6.99
Rot. Bonds6

About N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine

N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine (PubChem CID 91332679) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
PubChem CID91332679
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC NameN-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
SMILESCc1c2c(Nc3cccc(Br)c3)[nH][nH]c-2c2cc(OC(C)C)c(OC(C)C)cc12
InChIInChI=1S/C23H26BrN3O2/c1-12(2)28-19-10-17-14(5)21-22(18(17)11-20(19)29-13(3)4)26-27-23(21)25-16-8-6-7-15(24)9-16/h6-13,25-27H,1-5H3
InChIKeyGQXGSESPKVAWST-UHFFFAOYSA-N
XLogP6.99
TPSA62.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine?
The IUPAC name of N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine (CID 91332679) is N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine.
What is the SMILES notation for N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine?
The canonical SMILES for N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine is Cc1c2c(Nc3cccc(Br)c3)[nH][nH]c-2c2cc(OC(C)C)c(OC(C)C)cc12.
What is the InChIKey of N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine?
The InChIKey is GQXGSESPKVAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-12(2)28-19-10-17-14(5)21-22(18(17)11-20(19)29-13(3)4)26-27-23(21)25-16-8-6-7-15(24)9-16/h6-13,25-27H,1-5H3.
What are the key properties of N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine?
N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine has a molecular weight of 456.38 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-methyl-6,7-di(propan-2-yloxy)-1,2-dihydroindeno[1,2-c]pyrazol-3-amine is sourced from PubChem (CID 91332679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).