3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C16H20N4O4 — CID 4221704

IUPAC3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C16H20N4O4/c1-16(2,3)14-12(20(22)23)13(19(4)18-14)15(21)17-10-8-6-7-9-11(10)24-5/h6-9H,1-5H3,(H,17,21)
InChIKeyXMRDHZVVIQXJIO-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.89
Rot. Bonds4

About 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 4221704) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID4221704
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C16H20N4O4/c1-16(2,3)14-12(20(22)23)13(19(4)18-14)15(21)17-10-8-6-7-9-11(10)24-5/h6-9H,1-5H3,(H,17,21)
InChIKeyXMRDHZVVIQXJIO-UHFFFAOYSA-N
XLogP2.89
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 4221704) is 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is COc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is XMRDHZVVIQXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)14-12(20(22)23)13(19(4)18-14)15(21)17-10-8-6-7-9-11(10)24-5/h6-9H,1-5H3,(H,17,21).
What are the key properties of 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 4221704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).