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

C20H19N5O6 — CID 12004776

IUPAC4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O6/c1-14-10-19(25(29)30)22-23(14)9-5-8-20(26)21-15-11-16(24(27)28)13-18(12-15)31-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,21,26)
InChIKeyZGAYZRIYLMXROT-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.22
Rot. Bonds9

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

4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide (PubChem CID 12004776) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
PubChem CID12004776
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O6/c1-14-10-19(25(29)30)22-23(14)9-5-8-20(26)21-15-11-16(24(27)28)13-18(12-15)31-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,21,26)
InChIKeyZGAYZRIYLMXROT-UHFFFAOYSA-N
XLogP4.22
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.22
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

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-1,3-benzodioxol-5-yl-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 2981825
4-(5-methyl-3-nitro-1-pyrazolyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004777
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
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004986

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide (CID 12004776) is 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide.
What is the SMILES notation for 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The canonical SMILES for 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The InChIKey is ZGAYZRIYLMXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-14-10-19(25(29)30)22-23(14)9-5-8-20(26)21-15-11-16(24(27)28)13-18(12-15)31-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,21,26).
What are the key properties of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
4-(5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide has a molecular weight of 425.40 g/mol, XLogP of 4.22, 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-nitro-5-phenoxyphenyl)butanamide is sourced from PubChem (CID 12004776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).