4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide

C21H21N5O6 — CID 12004777

IUPAC4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
SMILESCc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])cc3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21N5O6/c1-14-5-7-18(8-6-14)32-19-12-16(11-17(13-19)25(28)29)22-21(27)4-3-9-24-15(2)10-20(23-24)26(30)31/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,27)
InChIKeyVZXQLBZUZNULIW-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.53
Rot. Bonds9

About 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide

4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide (PubChem CID 12004777) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide.

Molecular Properties

Compound Name4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
PubChem CID12004777
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
SMILESCc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])cc3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21N5O6/c1-14-5-7-18(8-6-14)32-19-12-16(11-17(13-19)25(28)29)22-21(27)4-3-9-24-15(2)10-20(23-24)26(30)31/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,27)
InChIKeyVZXQLBZUZNULIW-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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Related Compounds

N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004782
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004811
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004812
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
CID 12004813
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
CID 12004814
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 998366
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1000465
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004776
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004816
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 12004985

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?
The IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide (CID 12004777) is 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide.
What is the SMILES notation for 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?
The canonical SMILES for 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide is Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])cc3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?
The InChIKey is VZXQLBZUZNULIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-14-5-7-18(8-6-14)32-19-12-16(11-17(13-19)25(28)29)22-21(27)4-3-9-24-15(2)10-20(23-24)26(30)31/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,27).
What are the key properties of 4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide?
4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]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-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide is sourced from PubChem (CID 12004777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).