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

C24H21N5O5 — CID 56931867

IUPAC6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(c3ccncc3)C1C2
InChIInChI=1S/C24H21N5O5/c1-33-20-12-15-11-19-22(18(15)13-21(20)34-2)27-28(23(19)14-7-9-25-10-8-14)24(30)26-16-3-5-17(6-4-16)29(31)32/h3-10,12-13,19,23H,11H2,1-2H3,(H,26,30)
InChIKeyVTGYCLNFOBFNOU-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.17
Rot. Bonds5

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

6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56931867) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
PubChem CID56931867
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(c3ccncc3)C1C2
InChIInChI=1S/C24H21N5O5/c1-33-20-12-15-11-19-22(18(15)13-21(20)34-2)27-28(23(19)14-7-9-25-10-8-14)24(30)26-16-3-5-17(6-4-16)29(31)32/h3-10,12-13,19,23H,11H2,1-2H3,(H,26,30)
InChIKeyVTGYCLNFOBFNOU-UHFFFAOYSA-N
XLogP4.17
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56931867) is 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(c3ccncc3)C1C2.
What is the InChIKey of 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
The InChIKey is VTGYCLNFOBFNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-20-12-15-11-19-22(18(15)13-21(20)34-2)27-28(23(19)14-7-9-25-10-8-14)24(30)26-16-3-5-17(6-4-16)29(31)32/h3-10,12-13,19,23H,11H2,1-2H3,(H,26,30).
What are the key properties of 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?
6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-(4-nitrophenyl)-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56931867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).