N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide

C17H22N4O4 — CID 47893047

IUPACN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-11(2)20-13(4)17(12(3)19-20)18-16(22)9-10-25-15-8-6-5-7-14(15)21(23)24/h5-8,11H,9-10H2,1-4H3,(H,18,22)
InChIKeyDRCITIOIFOPNSG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.40
Rot. Bonds7

About N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide

N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide (PubChem CID 47893047) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide
PubChem CID47893047
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-11(2)20-13(4)17(12(3)19-20)18-16(22)9-10-25-15-8-6-5-7-14(15)21(23)24/h5-8,11H,9-10H2,1-4H3,(H,18,22)
InChIKeyDRCITIOIFOPNSG-UHFFFAOYSA-N
XLogP3.40
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
CID 7696267
2-(2-aminophenyl)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
CID 61101804
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide
CID 54867107
N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide
CID 119526461
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 55867965
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide?
The IUPAC name of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide (CID 47893047) is N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide?
The canonical SMILES for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide is Cc1nn(C(C)C)c(C)c1NC(=O)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide?
The InChIKey is DRCITIOIFOPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)20-13(4)17(12(3)19-20)18-16(22)9-10-25-15-8-6-5-7-14(15)21(23)24/h5-8,11H,9-10H2,1-4H3,(H,18,22).
What are the key properties of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide?
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide has a molecular weight of 346.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 47893047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).