3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide

C22H23N5O6 — CID 1120450

IUPAC3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1nn(C)c(C(=O)Nc2cc(C)ccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O6/c1-12-6-8-16(32-4)14(10-12)23-21(28)18-19(27(30)31)20(26(3)25-18)22(29)24-15-11-13(2)7-9-17(15)33-5/h6-11H,1-5H3,(H,23,28)(H,24,29)
InChIKeyDOEWZMPMHPJMAS-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.47
Rot. Bonds7

About 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide

3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide (PubChem CID 1120450) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
PubChem CID1120450
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1nn(C)c(C(=O)Nc2cc(C)ccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O6/c1-12-6-8-16(32-4)14(10-12)23-21(28)18-19(27(30)31)20(26(3)25-18)22(29)24-15-11-13(2)7-9-17(15)33-5/h6-11H,1-5H3,(H,23,28)(H,24,29)
InChIKeyDOEWZMPMHPJMAS-UHFFFAOYSA-N
XLogP3.47
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide (CID 1120450) is 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide is COc1ccc(C)cc1NC(=O)c1nn(C)c(C(=O)Nc2cc(C)ccc2OC)c1[N+](=O)[O-].
What is the InChIKey of 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The InChIKey is DOEWZMPMHPJMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-12-6-8-16(32-4)14(10-12)23-21(28)18-19(27(30)31)20(26(3)25-18)22(29)24-15-11-13(2)7-9-17(15)33-5/h6-11H,1-5H3,(H,23,28)(H,24,29).
What are the key properties of 3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
3-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide has a molecular weight of 453.46 g/mol, XLogP of 3.47, 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(2-methoxy-5-methylphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 1120450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).