3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide

C19H26N4O3 — CID 55798683

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O3/c1-13(2)12-22-15(4)17(14(3)21-22)9-10-19(24)20-11-16-7-5-6-8-18(16)23(25)26/h5-8,13H,9-12H2,1-4H3,(H,20,24)
InChIKeyONHQXYXAPZWJEU-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.31
Rot. Bonds8

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide (PubChem CID 55798683) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
PubChem CID55798683
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O3/c1-13(2)12-22-15(4)17(14(3)21-22)9-10-19(24)20-11-16-7-5-6-8-18(16)23(25)26/h5-8,13H,9-12H2,1-4H3,(H,20,24)
InChIKeyONHQXYXAPZWJEU-UHFFFAOYSA-N
XLogP3.31
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.31
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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide
CID 87004960
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
CID 39112466
5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119245670
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
CID 55716936
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358059
methyl N-[4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]carbamate
CID 55732390
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043515
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 43044850
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55747151
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid
CID 119201652

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide (CID 55798683) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide?
The InChIKey is ONHQXYXAPZWJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13(2)12-22-15(4)17(14(3)21-22)9-10-19(24)20-11-16-7-5-6-8-18(16)23(25)26/h5-8,13H,9-12H2,1-4H3,(H,20,24).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide has a molecular weight of 358.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 55798683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).