2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid

C12H7Cl3F2N2O3 — CID 15030595

IUPAC2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl3F2N2O3/c1-19-10(22-12(16)17)8(15)9(18-19)4-2-5(11(20)21)7(14)3-6(4)13/h2-3,12H,1H3,(H,20,21)
InChIKeyMSQYGNTZAAWVMR-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.35
Rot. Bonds4

About 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid

2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid (PubChem CID 15030595) has the molecular formula C12H7Cl3F2N2O3 and a molecular weight of 371.55 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid
PubChem CID15030595
Molecular FormulaC12H7Cl3F2N2O3
Molecular Weight371.55 g/mol
Exact Mass369.95
IUPAC Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl3F2N2O3/c1-19-10(22-12(16)17)8(15)9(18-19)4-2-5(11(20)21)7(14)3-6(4)13/h2-3,12H,1H3,(H,20,21)
InChIKeyMSQYGNTZAAWVMR-UHFFFAOYSA-N
XLogP4.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid (CID 15030595) is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(Cl)c1OC(F)F.
What is the InChIKey of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
The InChIKey is MSQYGNTZAAWVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3F2N2O3/c1-19-10(22-12(16)17)8(15)9(18-19)4-2-5(11(20)21)7(14)3-6(4)13/h2-3,12H,1H3,(H,20,21).
What are the key properties of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid?
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid has a molecular weight of 371.55 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 15030595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).