1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one

C22H18N4O4 — CID 38896129

IUPAC1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2Cn2cc([N+](=O)[O-])ccc2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-30-20-10-7-16(8-11-20)22-17(14-25(23-22)18-5-3-2-4-6-18)13-24-15-19(26(28)29)9-12-21(24)27/h2-12,14-15H,13H2,1H3
InChIKeyVNOSSZRCMGCGJU-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.67
Rot. Bonds6

About 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one

1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one (PubChem CID 38896129) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
PubChem CID38896129
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2Cn2cc([N+](=O)[O-])ccc2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-30-20-10-7-16(8-11-20)22-17(14-25(23-22)18-5-3-2-4-6-18)13-24-15-19(26(28)29)9-12-21(24)27/h2-12,14-15H,13H2,1H3
InChIKeyVNOSSZRCMGCGJU-UHFFFAOYSA-N
XLogP3.67
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
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

4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
2-[4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 46809748
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 126179663
[1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773905
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
N-ethyl-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazine-1-carboxamide
CID 78818674
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one (CID 38896129) is 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2Cn2cc([N+](=O)[O-])ccc2=O)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is VNOSSZRCMGCGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-30-20-10-7-16(8-11-20)22-17(14-25(23-22)18-5-3-2-4-6-18)13-24-15-19(26(28)29)9-12-21(24)27/h2-12,14-15H,13H2,1H3.
What are the key properties of 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one?
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 402.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 38896129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).