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

C20H19N5O6 — CID 3148348

IUPAC3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
SMILESCOc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O6/c1-24-18(20(27)22-13-9-5-7-11-15(13)31-3)17(25(28)29)16(23-24)19(26)21-12-8-4-6-10-14(12)30-2/h4-11H,1-3H3,(H,21,26)(H,22,27)
InChIKeyHVVDUZXRBYMBQP-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.85
Rot. Bonds7

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

3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide (PubChem CID 3148348) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
PubChem CID3148348
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide
SMILESCOc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O6/c1-24-18(20(27)22-13-9-5-7-11-15(13)31-3)17(25(28)29)16(23-24)19(26)21-12-8-4-6-10-14(12)30-2/h4-11H,1-3H3,(H,21,26)(H,22,27)
InChIKeyHVVDUZXRBYMBQP-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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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide (CID 3148348) is 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide is COc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2OC)c1[N+](=O)[O-].
What is the InChIKey of 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
The InChIKey is HVVDUZXRBYMBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-24-18(20(27)22-13-9-5-7-11-15(13)31-3)17(25(28)29)16(23-24)19(26)21-12-8-4-6-10-14(12)30-2/h4-11H,1-3H3,(H,21,26)(H,22,27).
What are the key properties of 3-N,5-N-bis(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide?
3-N,5-N-bis(2-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(2-methoxyphenyl)-1-methyl-4-nitropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 3148348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).