1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole

C14H17N3O3 — CID 8947599

IUPAC1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCOc1ccc(C)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H17N3O3/c1-9-5-6-13(20-4)12(7-9)8-16-11(3)14(17(18)19)10(2)15-16/h5-7H,8H2,1-4H3
InChIKeyWMOQQANDBSTXNT-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.77
Rot. Bonds4

About 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 8947599) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID8947599
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCOc1ccc(C)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H17N3O3/c1-9-5-6-13(20-4)12(7-9)8-16-11(3)14(17(18)19)10(2)15-16/h5-7H,8H2,1-4H3
InChIKeyWMOQQANDBSTXNT-UHFFFAOYSA-N
XLogP2.77
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543325
N-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865726
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559121
N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865713
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 41436730
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544967
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 60588671
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 18226999
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 8947599) is 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole is COc1ccc(C)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is WMOQQANDBSTXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-5-6-13(20-4)12(7-9)8-16-11(3)14(17(18)19)10(2)15-16/h5-7H,8H2,1-4H3.
What are the key properties of 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 275.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 8947599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).