1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole

C13H14FN3O3 — CID 4781774

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCOc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1F
InChIInChI=1S/C13H14FN3O3/c1-8-13(17(18)19)9(2)16(15-8)7-10-4-5-12(20-3)11(14)6-10/h4-6H,7H2,1-3H3
InChIKeyKTEVBTZHHGRENR-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.60
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 4781774) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID4781774
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCOc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1F
InChIInChI=1S/C13H14FN3O3/c1-8-13(17(18)19)9(2)16(15-8)7-10-4-5-12(20-3)11(14)6-10/h4-6H,7H2,1-3H3
InChIKeyKTEVBTZHHGRENR-UHFFFAOYSA-N
XLogP2.60
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.60
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

N-[(E)-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]morpholin-4-amine
CID 6880447
2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}-N-(2-methoxybenzyl)acetamide
CID 841200
2-(4-Methylphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2548102
1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazole
CID 3631325
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-methoxybenzyl)butanamide
CID 5056530
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 2978791
1-[2-(4-Methoxyphenyl)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 8487428
1-cyclopropyl-3-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}-2-propen-1-one
CID 1367688
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6890183
4-[(Z)-2-(4-methoxyphenyl)-2-nitroethenyl]-1-methyl-1H-pyrazole
CID 145916478
5-(2,6-difluorostyryl)-1-(4-methoxybenzyl)-3-methyl-1H-pyrazole
CID 44626356
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 71940321

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 4781774) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole is COc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is KTEVBTZHHGRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8-13(17(18)19)9(2)16(15-8)7-10-4-5-12(20-3)11(14)6-10/h4-6H,7H2,1-3H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 279.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 4781774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).