(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone

C19H23N3O4 — CID 54427636

IUPAC(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
SMILESCOc1c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c(C)nn1C
InChIInChI=1S/C19H23N3O4/c1-10(2)11(3)16-12(4)14(8-9-15(16)22(24)25)18(23)17-13(5)20-21(6)19(17)26-7/h8-9H,1-7H3
InChIKeyWFGCCBXLYPXTGI-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.00
Rot. Bonds5

About (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone

(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone (PubChem CID 54427636) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone.

Molecular Properties

Compound Name(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
PubChem CID54427636
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone
SMILESCOc1c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c(C)nn1C
InChIInChI=1S/C19H23N3O4/c1-10(2)11(3)16-12(4)14(8-9-15(16)22(24)25)18(23)17-13(5)20-21(6)19(17)26-7/h8-9H,1-7H3
InChIKeyWFGCCBXLYPXTGI-UHFFFAOYSA-N
XLogP4.00
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
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'}

Analyze (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] methanesulfonate
CID 54245005
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54333431
[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
CID 54165317
2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
CID 54505111
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
CID 54466990
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1-propylpyrazol-5-yl] ethanesulfonate
CID 54223815
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
CID 54162122
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] ethanesulfonate
CID 54495007
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54215069
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
CID 12880057

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone?
The IUPAC name of (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone (CID 54427636) is (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone.
What is the SMILES notation for (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone?
The canonical SMILES for (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone is COc1c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c(C)nn1C.
What is the InChIKey of (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone?
The InChIKey is WFGCCBXLYPXTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-10(2)11(3)16-12(4)14(8-9-15(16)22(24)25)18(23)17-13(5)20-21(6)19(17)26-7/h8-9H,1-7H3.
What are the key properties of (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone?
(5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone has a molecular weight of 357.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,3-dimethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]methanone is sourced from PubChem (CID 54427636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).