3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide

C23H19N5O4 — CID 3589101

IUPAC3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3ccncc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C23H19N5O4/c1-32-20-4-2-3-17(13-20)21-14-22(23(29)25-15-16-9-11-24-12-10-16)27(26-21)18-5-7-19(8-6-18)28(30)31/h2-14H,15H2,1H3,(H,25,29)
InChIKeyRVEONYMUUYBWOH-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.78
Rot. Bonds7

About 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide

3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide (PubChem CID 3589101) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
PubChem CID3589101
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3ccncc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C23H19N5O4/c1-32-20-4-2-3-17(13-20)21-14-22(23(29)25-15-16-9-11-24-12-10-16)27(26-21)18-5-7-19(8-6-18)28(30)31/h2-14H,15H2,1H3,(H,25,29)
InChIKeyRVEONYMUUYBWOH-UHFFFAOYSA-N
XLogP3.78
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.78
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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Related Compounds

3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 4518419
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3958363
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 5254174
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4282121
N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3332427
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3940824
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
CID 42755526
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3565114
N-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3359659
3-(2-chlorophenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 42759391
3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
CID 4637468

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide (CID 3589101) is 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCc3ccncc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is RVEONYMUUYBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-20-4-2-3-17(13-20)21-14-22(23(29)25-15-16-9-11-24-12-10-16)27(26-21)18-5-7-19(8-6-18)28(30)31/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3589101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).