4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide

C21H21N5O6 — CID 12004816

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O6/c1-14-21(26(30)31)15(2)24(23-14)10-6-9-20(27)22-16-11-17(25(28)29)13-19(12-16)32-18-7-4-3-5-8-18/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,22,27)
InChIKeyLHDKICQOAWLIRJ-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.53
Rot. Bonds9

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide (PubChem CID 12004816) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
PubChem CID12004816
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O6/c1-14-21(26(30)31)15(2)24(23-14)10-6-9-20(27)22-16-11-17(25(28)29)13-19(12-16)32-18-7-4-3-5-8-18/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,22,27)
InChIKeyLHDKICQOAWLIRJ-UHFFFAOYSA-N
XLogP4.53
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
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 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide (CID 12004816) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide is Cc1nn(CCCC(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The InChIKey is LHDKICQOAWLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-14-21(26(30)31)15(2)24(23-14)10-6-9-20(27)22-16-11-17(25(28)29)13-19(12-16)32-18-7-4-3-5-8-18/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,22,27).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide has a molecular weight of 439.43 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide is sourced from PubChem (CID 12004816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).