2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide

C24H23N5O6 — CID 19048575

IUPAC2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide
SMILESCc1cc(Oc2ccn(C)n2)ccc1OC(C)C(=O)C(C#N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N5O6/c1-15-13-19(35-22-11-12-27(3)26-22)9-10-21(15)34-16(2)23(30)20(14-25)24(31)28(4)17-5-7-18(8-6-17)29(32)33/h5-13,16,20H,1-4H3
InChIKeyIUJNIZDYFNYAJQ-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.57
Rot. Bonds9

About 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide

2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide (PubChem CID 19048575) has the molecular formula C24H23N5O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide.

Molecular Properties

Compound Name2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide
PubChem CID19048575
Molecular FormulaC24H23N5O6
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide
SMILESCc1cc(Oc2ccn(C)n2)ccc1OC(C)C(=O)C(C#N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N5O6/c1-15-13-19(35-22-11-12-27(3)26-22)9-10-21(15)34-16(2)23(30)20(14-25)24(31)28(4)17-5-7-18(8-6-17)29(32)33/h5-13,16,20H,1-4H3
InChIKeyIUJNIZDYFNYAJQ-UHFFFAOYSA-N
XLogP3.57
TPSA140.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
3-(2-chloro-4-nitrophenoxy)-1-methylpyrazole
CID 166540212
N-methyl-N-(4-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 56684702
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
4-[5-(6-chloroquinoxalin-2-yl)oxy-2-nitrophenoxy]-2-cyano-N-ethyl-N-methoxy-3-oxopentanamide
CID 22904819
methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
CID 22904769
2-[4-(2-cyano-4-nitrophenoxy)phenoxy]propanamide
CID 133330266
(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384304
(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide
CID 116542020
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541942

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide?
The IUPAC name of 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide (CID 19048575) is 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide.
What is the SMILES notation for 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide?
The canonical SMILES for 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide is Cc1cc(Oc2ccn(C)n2)ccc1OC(C)C(=O)C(C#N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide?
The InChIKey is IUJNIZDYFNYAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6/c1-15-13-19(35-22-11-12-27(3)26-22)9-10-21(15)34-16(2)23(30)20(14-25)24(31)28(4)17-5-7-18(8-6-17)29(32)33/h5-13,16,20H,1-4H3.
What are the key properties of 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide?
2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide has a molecular weight of 477.48 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-4-[2-methyl-4-(1-methylpyrazol-3-yl)oxyphenoxy]-N-(4-nitrophenyl)-3-oxopentanamide is sourced from PubChem (CID 19048575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).