4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide

C17H22N4O4 — CID 5056530

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H22N4O4/c1-12-17(21(23)24)13(2)20(19-12)10-4-5-16(22)18-11-14-6-8-15(25-3)9-7-14/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
InChIKeyIICVRLAOFGSAFQ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.51
Rot. Bonds8

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 5056530) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID5056530
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H22N4O4/c1-12-17(21(23)24)13(2)20(19-12)10-4-5-16(22)18-11-14-6-8-15(25-3)9-7-14/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
InChIKeyIICVRLAOFGSAFQ-UHFFFAOYSA-N
XLogP2.51
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.51
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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Related Compounds

N-(4-Methoxy-benzyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3106231
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
N-[(4-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841766
1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazole
CID 3631325
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
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24817666
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 24982871
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-methoxybenzyl)acetamide
CID 2978791
2-[4-(1-{[2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionyl]-hydrazono}-ethyl)-phenoxy]-acetamide
CID 6108815

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide (CID 5056530) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is IICVRLAOFGSAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-12-17(21(23)24)13(2)20(19-12)10-4-5-16(22)18-11-14-6-8-15(25-3)9-7-14/h6-9H,4-5,10-11H2,1-3H3,(H,18,22).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 346.39 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 5056530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).