3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide

C24H21N5O5 — CID 4637468

IUPAC3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccccn3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1
InChIInChI=1S/C24H21N5O5/c1-33-19-10-11-20(23(13-19)34-2)21-14-22(24(30)26-15-16-5-3-4-12-25-16)28(27-21)17-6-8-18(9-7-17)29(31)32/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyMLMISYFTQMHYPP-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.79
Rot. Bonds8

About 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide

3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 4637468) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID4637468
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccccn3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1
InChIInChI=1S/C24H21N5O5/c1-33-19-10-11-20(23(13-19)34-2)21-14-22(24(30)26-15-16-5-3-4-12-25-16)28(27-21)17-6-8-18(9-7-17)29(31)32/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyMLMISYFTQMHYPP-UHFFFAOYSA-N
XLogP3.79
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 42762020
N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3332427
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
CID 42755526
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carboxamide
CID 4310437
3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 3925006
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-5-carboxamide
CID 3582112
[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3602168
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3586442
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 3410108
1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 5028936

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide (CID 4637468) is 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccccn3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is MLMISYFTQMHYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-33-19-10-11-20(23(13-19)34-2)21-14-22(24(30)26-15-16-5-3-4-12-25-16)28(27-21)17-6-8-18(9-7-17)29(31)32/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide?
3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4637468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).