6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide

C29H36BrN3O — CID 70848935

IUPAC6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(Cc2ccc(C)cc2)c2c1Cc1cc(Br)ccc1-2
InChIInChI=1S/C29H36BrN3O/c1-5-21(6-2)10-9-20(4)17-31-29(34)27-26-16-23-15-24(30)13-14-25(23)28(26)33(32-27)18-22-11-7-19(3)8-12-22/h7-8,11-15,20-21H,5-6,9-10,16-18H2,1-4H3,(H,31,34)
InChIKeyWIDHEQUBYGMLMF-UHFFFAOYSA-N
MW522.53 g/mol
LogP7.16
Rot. Bonds10

About 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide

6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 70848935) has the molecular formula C29H36BrN3O and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide
PubChem CID70848935
Molecular FormulaC29H36BrN3O
Molecular Weight522.53 g/mol
Exact Mass521.20
IUPAC Name6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(Cc2ccc(C)cc2)c2c1Cc1cc(Br)ccc1-2
InChIInChI=1S/C29H36BrN3O/c1-5-21(6-2)10-9-20(4)17-31-29(34)27-26-16-23-15-24(30)13-14-25(23)28(26)33(32-27)18-22-11-7-19(3)8-12-22/h7-8,11-15,20-21H,5-6,9-10,16-18H2,1-4H3,(H,31,34)
InChIKeyWIDHEQUBYGMLMF-UHFFFAOYSA-N
XLogP7.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-6,7-dimethyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 105422462
6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
CID 70851366
12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 161242282
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
6-bromo-N-(4-chloro-2-ethylbutyl)naphthalene-2-carboxamide
CID 115354549
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
N-(4-chloro-2-methylbutyl)-2-(4-methylphenyl)acetamide
CID 114306229
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
1-[(4-bromophenyl)methyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247833
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 48981331
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27781347

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The IUPAC name of 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 70848935) is 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The canonical SMILES for 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide is CCC(CC)CCC(C)CNC(=O)c1nn(Cc2ccc(C)cc2)c2c1Cc1cc(Br)ccc1-2.
What is the InChIKey of 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The InChIKey is WIDHEQUBYGMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O/c1-5-21(6-2)10-9-20(4)17-31-29(34)27-26-16-23-15-24(30)13-14-25(23)28(26)33(32-27)18-22-11-7-19(3)8-12-22/h7-8,11-15,20-21H,5-6,9-10,16-18H2,1-4H3,(H,31,34).
What are the key properties of 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide?
6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 70848935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).