4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole

C13H11ClF3N3O4 — CID 152641447

IUPAC4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1-c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C13H11ClF3N3O4/c1-19-12(13(15,16)17)10(14)11(18-19)6-4-7(20(21)22)9(24-3)5-8(6)23-2/h4-5H,1-3H3
InChIKeyZFQPWIWHHFXZOM-UHFFFAOYSA-N
MW365.70 g/mol
LogP3.68
Rot. Bonds4

About 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 152641447) has the molecular formula C13H11ClF3N3O4 and a molecular weight of 365.70 g/mol. Its IUPAC name is 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID152641447
Molecular FormulaC13H11ClF3N3O4
Molecular Weight365.70 g/mol
Exact Mass365.04
IUPAC Name4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1-c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C13H11ClF3N3O4/c1-19-12(13(15,16)17)10(14)11(18-19)6-4-7(20(21)22)9(24-3)5-8(6)23-2/h4-5H,1-3H3
InChIKeyZFQPWIWHHFXZOM-UHFFFAOYSA-N
XLogP3.68
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 53.68
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'}

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Related Compounds

2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl]acetyl]oxyethanesulfonic acid
CID 174410582
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
CID 150940560
[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
CID 45104046
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267925
4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
CID 22159816
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
4-chloro-3-(4-chloro-2-fluoro-5-nitrophenyl)-1-methyl-5-methylsulfinylpyrazole
CID 15672162
4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 174281424
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 152641447) is 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is COc1cc(OC)c([N+](=O)[O-])cc1-c1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is ZFQPWIWHHFXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O4/c1-19-12(13(15,16)17)10(14)11(18-19)6-4-7(20(21)22)9(24-3)5-8(6)23-2/h4-5H,1-3H3.
What are the key properties of 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 365.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 152641447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).