(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide

C16H20N4O3 — CID 1256541

IUPAC(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H20N4O3/c1-9-6-7-10(2)14(8-9)17-16(21)13(5)19-12(4)15(20(22)23)11(3)18-19/h6-8,13H,1-5H3,(H,17,21)/t13-/m1/s1
InChIKeyCIXXPXHOSPLNPD-CYBMUJFWSA-N
MW316.36 g/mol
LogP3.22
Rot. Bonds4

About (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide

(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide (PubChem CID 1256541) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
PubChem CID1256541
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H20N4O3/c1-9-6-7-10(2)14(8-9)17-16(21)13(5)19-12(4)15(20(22)23)11(3)18-19/h6-8,13H,1-5H3,(H,17,21)/t13-/m1/s1
InChIKeyCIXXPXHOSPLNPD-CYBMUJFWSA-N
XLogP3.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19528513
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 3907096
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide (CID 1256541) is (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is CIXXPXHOSPLNPD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9-6-7-10(2)14(8-9)17-16(21)13(5)19-12(4)15(20(22)23)11(3)18-19/h6-8,13H,1-5H3,(H,17,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide?
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 1256541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).