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

C27H27N3O3 — CID 56672181

IUPACN-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccccc3)C1C2
InChIInChI=1S/C27H27N3O3/c1-16-10-11-22(17(2)12-16)28-27(31)30-26(18-8-6-5-7-9-18)21-13-19-14-23(32-3)24(33-4)15-20(19)25(21)29-30/h5-12,14-15,21,26H,13H2,1-4H3,(H,28,31)
InChIKeyHCDNUIFLRHNPOQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.49
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56672181) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
PubChem CID56672181
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccccc3)C1C2
InChIInChI=1S/C27H27N3O3/c1-16-10-11-22(17(2)12-16)28-27(31)30-26(18-8-6-5-7-9-18)21-13-19-14-23(32-3)24(33-4)15-20(19)25(21)29-30/h5-12,14-15,21,26H,13H2,1-4H3,(H,28,31)
InChIKeyHCDNUIFLRHNPOQ-UHFFFAOYSA-N
XLogP5.49
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56672181) is N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)C(c3ccccc3)C1C2.
What is the InChIKey of N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The InChIKey is HCDNUIFLRHNPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-16-10-11-22(17(2)12-16)28-27(31)30-26(18-8-6-5-7-9-18)21-13-19-14-23(32-3)24(33-4)15-20(19)25(21)29-30/h5-12,14-15,21,26H,13H2,1-4H3,(H,28,31).
What are the key properties of N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56672181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).