N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C17H22N4O4 — CID 122158014

IUPACN-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1cccc(C)c1OCC(C)NC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C17H22N4O4/c1-10-7-6-8-11(2)16(10)25-9-12(3)18-17(22)15-14(21(23)24)13(4)19-20(15)5/h6-8,12H,9H2,1-5H3,(H,18,22)
InChIKeyXYXCOZPCRZWQGD-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.45
Rot. Bonds6

About N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 122158014) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID122158014
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1cccc(C)c1OCC(C)NC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C17H22N4O4/c1-10-7-6-8-11(2)16(10)25-9-12(3)18-17(22)15-14(21(23)24)13(4)19-20(15)5/h6-8,12H,9H2,1-5H3,(H,18,22)
InChIKeyXYXCOZPCRZWQGD-UHFFFAOYSA-N
XLogP2.45
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.45
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

1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 129399358
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480602
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136710891
4-amino-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-hydroxybenzamide
CID 57406374
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
3-[bis(2-hydroxyethyl)amino]-N-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]propanamide
CID 102200968
5-chloro-N-[1-(2,6-dimethylphenoxy)propan-2-yl]thiophene-2-carboxamide
CID 3668905
2-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyl]pyridine-4-carboxylic acid
CID 122055375

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 122158014) is N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1cccc(C)c1OCC(C)NC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is XYXCOZPCRZWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10-7-6-8-11(2)16(10)25-9-12(3)18-17(22)15-14(21(23)24)13(4)19-20(15)5/h6-8,12H,9H2,1-5H3,(H,18,22).
What are the key properties of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 122158014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).