N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide

C27H26BrN3O5 — CID 56666596

IUPACN-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C27H26BrN3O5/c1-33-21-10-5-15(12-22(21)34-2)26-20-11-16-13-23(35-3)24(36-4)14-19(16)25(20)30-31(26)27(32)29-18-8-6-17(28)7-9-18/h5-10,12-14,20,26H,11H2,1-4H3,(H,29,32)
InChIKeyHYWUBTGGWSNIPD-UHFFFAOYSA-N
MW552.43 g/mol
LogP5.65
Rot. Bonds6

About N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide

N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56666596) has the molecular formula C27H26BrN3O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
PubChem CID56666596
Molecular FormulaC27H26BrN3O5
Molecular Weight552.43 g/mol
Exact Mass551.11
IUPAC NameN-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C27H26BrN3O5/c1-33-21-10-5-15(12-22(21)34-2)26-20-11-16-13-23(35-3)24(36-4)14-19(16)25(20)30-31(26)27(32)29-18-8-6-17(28)7-9-18/h5-10,12-14,20,26H,11H2,1-4H3,(H,29,32)
InChIKeyHYWUBTGGWSNIPD-UHFFFAOYSA-N
XLogP5.65
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56666596) is N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is COc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc(Br)cc2)cc1OC.
What is the InChIKey of N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The InChIKey is HYWUBTGGWSNIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O5/c1-33-21-10-5-15(12-22(21)34-2)26-20-11-16-13-23(35-3)24(36-4)14-19(16)25(20)30-31(26)27(32)29-18-8-6-17(28)7-9-18/h5-10,12-14,20,26H,11H2,1-4H3,(H,29,32).
What are the key properties of N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 552.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56666596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).