(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium

C22H26N5O4+ — CID 9436801

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O4/c1-15-19(16(2)26(24-15)17-8-6-5-7-9-17)13-25(3)14-22(28)23-20-11-10-18(31-4)12-21(20)27(29)30/h5-12H,13-14H2,1-4H3,(H,23,28)/p+1
InChIKeyAGPWYCXSLCTWKU-UHFFFAOYSA-O
MW424.48 g/mol
LogP2.06
Rot. Bonds8

About (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9436801) has the molecular formula C22H26N5O4+ and a molecular weight of 424.48 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID9436801
Molecular FormulaC22H26N5O4+
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O4/c1-15-19(16(2)26(24-15)17-8-6-5-7-9-17)13-25(3)14-22(28)23-20-11-10-18(31-4)12-21(20)27(29)30/h5-12H,13-14H2,1-4H3,(H,23,28)/p+1
InChIKeyAGPWYCXSLCTWKU-UHFFFAOYSA-O
XLogP2.06
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9103275
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8538817
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436761
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168237
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42964720
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489165

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium (CID 9436801) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)Cc2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is AGPWYCXSLCTWKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O4/c1-15-19(16(2)26(24-15)17-8-6-5-7-9-17)13-25(3)14-22(28)23-20-11-10-18(31-4)12-21(20)27(29)30/h5-12H,13-14H2,1-4H3,(H,23,28)/p+1.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium?
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 424.48 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9436801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).