5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole

C21H22ClN3O3 — CID 129040541

IUPAC5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
SMILESCCc1cccc(COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22ClN3O3/c1-5-15-7-6-8-17(20(15)25(26)27)12-28-18-10-9-16(11-13(18)2)19-14(3)21(22)24(4)23-19/h6-11H,5,12H2,1-4H3
InChIKeyTTZHEUVFVOCKAA-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.41
Rot. Bonds6

About 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole

5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole (PubChem CID 129040541) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
PubChem CID129040541
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
SMILESCCc1cccc(COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22ClN3O3/c1-5-15-7-6-8-17(20(15)25(26)27)12-28-18-10-9-16(11-13(18)2)19-14(3)21(22)24(4)23-19/h6-11H,5,12H2,1-4H3
InChIKeyTTZHEUVFVOCKAA-UHFFFAOYSA-N
XLogP5.41
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?
The IUPAC name of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole (CID 129040541) is 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole.
What is the SMILES notation for 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?
The canonical SMILES for 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole is CCc1cccc(COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?
The InChIKey is TTZHEUVFVOCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-5-15-7-6-8-17(20(15)25(26)27)12-28-18-10-9-16(11-13(18)2)19-14(3)21(22)24(4)23-19/h6-11H,5,12H2,1-4H3.
What are the key properties of 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole?
5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole has a molecular weight of 399.88 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole is sourced from PubChem (CID 129040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).