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

C27H26ClN3O3 — CID 56668702

IUPAC3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccccc3Cl)C1C2
InChIInChI=1S/C27H26ClN3O3/c1-15-9-10-22(16(2)11-15)29-27(32)31-26(18-7-5-6-8-21(18)28)20-12-17-13-23(33-3)24(34-4)14-19(17)25(20)30-31/h5-11,13-14,20,26H,12H2,1-4H3,(H,29,32)
InChIKeyYWTHMNGAUDMDSZ-UHFFFAOYSA-N
MW475.98 g/mol
LogP6.14
Rot. Bonds4

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

3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56668702) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
PubChem CID56668702
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccccc3Cl)C1C2
InChIInChI=1S/C27H26ClN3O3/c1-15-9-10-22(16(2)11-15)29-27(32)31-26(18-7-5-6-8-21(18)28)20-12-17-13-23(33-3)24(34-4)14-19(17)25(20)30-31/h5-11,13-14,20,26H,12H2,1-4H3,(H,29,32)
InChIKeyYWTHMNGAUDMDSZ-UHFFFAOYSA-N
XLogP6.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56668702) is 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccccc3Cl)C1C2.
What is the InChIKey of 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The InChIKey is YWTHMNGAUDMDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-15-9-10-22(16(2)11-15)29-27(32)31-26(18-7-5-6-8-21(18)28)20-12-17-13-23(33-3)24(34-4)14-19(17)25(20)30-31/h5-11,13-14,20,26H,12H2,1-4H3,(H,29,32).
What are the key properties of 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(2,4-dimethylphenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56668702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).