methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate

C13H9Cl2F3N2O3 — CID 15671960

IUPACmethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C13H9Cl2F3N2O3/c1-20-11(23-13(17)18)9(15)10(19-20)6-3-5(12(21)22-2)7(14)4-8(6)16/h3-4,13H,1-2H3
InChIKeyRTMNMAVZBXUOKA-UHFFFAOYSA-N
MW369.13 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate

methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate (PubChem CID 15671960) has the molecular formula C13H9Cl2F3N2O3 and a molecular weight of 369.13 g/mol. Its IUPAC name is methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
PubChem CID15671960
Molecular FormulaC13H9Cl2F3N2O3
Molecular Weight369.13 g/mol
Exact Mass367.99
IUPAC Namemethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C13H9Cl2F3N2O3/c1-20-11(23-13(17)18)9(15)10(19-20)6-3-5(12(21)22-2)7(14)4-8(6)16/h3-4,13H,1-2H3
InChIKeyRTMNMAVZBXUOKA-UHFFFAOYSA-N
XLogP3.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fluazolate
CID 3083545
2-Chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzaldehyde
CID 11809922
5-(4-Chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-2,4-dichlorobenzoic acid
CID 15030595
4-chloro-5-difluoromethoxy-3-(4-chloro-3-methylphenyl)-1-methyl-1H-pyrazole
CID 15220186
4-Chloro-3-(4-chloro-3-formylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220189
3-(3-Carboxy-4-chlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220193
4-Chloro-3-(4-chloro-3-methoxymethylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220195
methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 15277993
2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15334490
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-fluorobenzoic acid, 1-methylethyl ester
CID 15334491
5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-2,4-dichlorobenzoyl chloride
CID 15346389
4-Chloro-3-(4-chloro-2-fluoro-5-di(ethoxy)methylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15389858

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate (CID 15671960) is methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate is COC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The InChIKey is RTMNMAVZBXUOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O3/c1-20-11(23-13(17)18)9(15)10(19-20)6-3-5(12(21)22-2)7(14)4-8(6)16/h3-4,13H,1-2H3.
What are the key properties of methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate has a molecular weight of 369.13 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate is sourced from PubChem (CID 15671960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).