N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C16H18F2N4O5 — CID 19528647

IUPACN-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OC(F)F
InChIInChI=1S/C16H18F2N4O5/c1-8-14(22(24)25)9(2)21(20-8)10(3)15(23)19-11-5-6-12(27-16(17)18)13(7-11)26-4/h5-7,10,16H,1-4H3,(H,19,23)
InChIKeyNKSNKUUMOWWSQF-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.22
Rot. Bonds7

About N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528647) has the molecular formula C16H18F2N4O5 and a molecular weight of 384.34 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19528647
Molecular FormulaC16H18F2N4O5
Molecular Weight384.34 g/mol
Exact Mass384.12
IUPAC NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OC(F)F
InChIInChI=1S/C16H18F2N4O5/c1-8-14(22(24)25)9(2)21(20-8)10(3)15(23)19-11-5-6-12(27-16(17)18)13(7-11)26-4/h5-7,10,16H,1-4H3,(H,19,23)
InChIKeyNKSNKUUMOWWSQF-UHFFFAOYSA-N
XLogP3.22
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
N-[4-(difluoromethoxy)-3-methoxyphenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266603
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528467
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 40785029
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
1-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998599
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998597

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19528647) is N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is COc1cc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is NKSNKUUMOWWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O5/c1-8-14(22(24)25)9(2)21(20-8)10(3)15(23)19-11-5-6-12(27-16(17)18)13(7-11)26-4/h5-7,10,16H,1-4H3,(H,19,23).
What are the key properties of N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 384.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).