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

C15H13Cl2F3N2O3 — CID 18761163

IUPACpropan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2F3N2O3/c1-6(2)24-14(23)7-4-8(10(18)5-9(7)16)12-11(17)13(22(3)21-12)25-15(19)20/h4-6,15H,1-3H3
InChIKeyZHVOOOMFYYKOAX-UHFFFAOYSA-N
MW397.18 g/mol
LogP4.70
Rot. Bonds5

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

propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate (PubChem CID 18761163) has the molecular formula C15H13Cl2F3N2O3 and a molecular weight of 397.18 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
PubChem CID18761163
Molecular FormulaC15H13Cl2F3N2O3
Molecular Weight397.18 g/mol
Exact Mass396.03
IUPAC Namepropan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2F3N2O3/c1-6(2)24-14(23)7-4-8(10(18)5-9(7)16)12-11(17)13(22(3)21-12)25-15(19)20/h4-6,15H,1-3H3
InChIKeyZHVOOOMFYYKOAX-UHFFFAOYSA-N
XLogP4.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 54.70
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-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, 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
2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15671959
methyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoate
CID 15671960

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate (CID 18761163) is propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate is CC(C)OC(=O)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
The InChIKey is ZHVOOOMFYYKOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O3/c1-6(2)24-14(23)7-4-8(10(18)5-9(7)16)12-11(17)13(22(3)21-12)25-15(19)20/h4-6,15H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate has a molecular weight of 397.18 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate is sourced from PubChem (CID 18761163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).