3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide

C20H19N5O6 — CID 1166415

IUPAC3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
SMILESCOc1cccc(NC(=O)c2nn(C)c(C(=O)Nc3cccc(OC)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O6/c1-24-18(20(27)22-13-7-5-9-15(11-13)31-3)17(25(28)29)16(23-24)19(26)21-12-6-4-8-14(10-12)30-2/h4-11H,1-3H3,(H,21,26)(H,22,27)
InChIKeyCGXILUMFIAFJGL-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.85
Rot. Bonds7

About 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide

3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide (PubChem CID 1166415) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
PubChem CID1166415
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
SMILESCOc1cccc(NC(=O)c2nn(C)c(C(=O)Nc3cccc(OC)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O6/c1-24-18(20(27)22-13-7-5-9-15(11-13)31-3)17(25(28)29)16(23-24)19(26)21-12-6-4-8-14(10-12)30-2/h4-11H,1-3H3,(H,21,26)(H,22,27)
InChIKeyCGXILUMFIAFJGL-UHFFFAOYSA-N
XLogP2.85
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4221704
3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 5174948
N,N'-bis(3-methoxyphenyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide
CID 659446
1H-Pyrazole-5-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitro-
CID 832016
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 841484
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
N,N'-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 1120450
1-(1-adamantyl)-4-nitro-N-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 4301753
2-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 4766018

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide (CID 1166415) is 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide is COc1cccc(NC(=O)c2nn(C)c(C(=O)Nc3cccc(OC)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The InChIKey is CGXILUMFIAFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-24-18(20(27)22-13-7-5-9-15(11-13)31-3)17(25(28)29)16(23-24)19(26)21-12-6-4-8-14(10-12)30-2/h4-11H,1-3H3,(H,21,26)(H,22,27).
What are the key properties of 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide has a molecular weight of 425.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(3-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 1166415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).