4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

C11H7Cl2F2N3O3 — CID 21226452

IUPAC4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1OC(F)F
InChIInChI=1S/C11H7Cl2F2N3O3/c1-17-10(21-11(14)15)8(13)9(16-17)5-2-3-6(12)7(4-5)18(19)20/h2-4,11H,1H3
InChIKeyYSEYYAJXGRGESM-UHFFFAOYSA-N
MW338.10 g/mol
LogP3.90
Rot. Bonds4

About 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 21226452) has the molecular formula C11H7Cl2F2N3O3 and a molecular weight of 338.10 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID21226452
Molecular FormulaC11H7Cl2F2N3O3
Molecular Weight338.10 g/mol
Exact Mass336.98
IUPAC Name4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1OC(F)F
InChIInChI=1S/C11H7Cl2F2N3O3/c1-17-10(21-11(14)15)8(13)9(16-17)5-2-3-6(12)7(4-5)18(19)20/h2-4,11H,1H3
InChIKeyYSEYYAJXGRGESM-UHFFFAOYSA-N
XLogP3.90
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 53.90
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-(5-Azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 11069323
1-Methyl-5-difluoromethoxy-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11357876
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chloro-5-aminophenyl)pyrazole
CID 11427347
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11438328
4-Bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11729081
3-(4-Chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220184
4-Chloro-3-(4-chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220185
4-chloro-5-difluoromethoxy-3-(4-chloro-3-methylphenyl)-1-methyl-1H-pyrazole
CID 15220186
4-chloro-3-(4-chloro-3-[di-(methylsulfonyl)-amino]-phenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220191
4-Chloro-3-(4-chloro-3-methoxymethylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220195
(E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
CID 15220196
4-Chloro-3-[4-chloro-3-(cyclopropylcarbonylamino)-phenyl]-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (CID 21226452) is 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is YSEYYAJXGRGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F2N3O3/c1-17-10(21-11(14)15)8(13)9(16-17)5-2-3-6(12)7(4-5)18(19)20/h2-4,11H,1H3.
What are the key properties of 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 338.10 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 21226452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).