2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide

C18H16N6O6 — CID 19551796

IUPAC2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H16N6O6/c1-2-17(22-11-14(9-20-22)24(28)29)18(25)21-12-6-13(23(26)27)8-16(7-12)30-15-4-3-5-19-10-15/h3-11,17H,2H2,1H3,(H,21,25)
InChIKeyQWBMGYIRSNHVPH-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.48
Rot. Bonds8

About 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide

2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide (PubChem CID 19551796) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
PubChem CID19551796
Molecular FormulaC18H16N6O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Name2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H16N6O6/c1-2-17(22-11-14(9-20-22)24(28)29)18(25)21-12-6-13(23(26)27)8-16(7-12)30-15-4-3-5-19-10-15/h3-11,17H,2H2,1H3,(H,21,25)
InChIKeyQWBMGYIRSNHVPH-UHFFFAOYSA-N
XLogP3.48
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide
CID 19551489
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
2-(2-methylphenoxy)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1240406
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19525665
1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol
CID 168638117

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide (CID 19551796) is 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide is CCC(C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide?
The InChIKey is QWBMGYIRSNHVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O6/c1-2-17(22-11-14(9-20-22)24(28)29)18(25)21-12-6-13(23(26)27)8-16(7-12)30-15-4-3-5-19-10-15/h3-11,17H,2H2,1H3,(H,21,25).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide?
2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide has a molecular weight of 412.36 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide is sourced from PubChem (CID 19551796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).