4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide

C23H25N5O6 — CID 12004813

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H25N5O6/c1-14-7-8-15(2)21(10-14)34-20-12-18(11-19(13-20)27(30)31)24-22(29)6-5-9-26-17(4)23(28(32)33)16(3)25-26/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,29)
InChIKeyALOBBIRGYDZNEJ-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.14
Rot. Bonds9

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide (PubChem CID 12004813) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
PubChem CID12004813
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H25N5O6/c1-14-7-8-15(2)21(10-14)34-20-12-18(11-19(13-20)27(30)31)24-22(29)6-5-9-26-17(4)23(28(32)33)16(3)25-26/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,29)
InChIKeyALOBBIRGYDZNEJ-UHFFFAOYSA-N
XLogP5.14
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.14
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-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide (CID 12004813) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide is Cc1ccc(C)c(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide?
The InChIKey is ALOBBIRGYDZNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-14-7-8-15(2)21(10-14)34-20-12-18(11-19(13-20)27(30)31)24-22(29)6-5-9-26-17(4)23(28(32)33)16(3)25-26/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,29).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide has a molecular weight of 467.48 g/mol, XLogP of 5.14, 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-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide is sourced from PubChem (CID 12004813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).