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

C14H12Cl3F2N3O3 — CID 15672107

IUPAC2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid
SMILESCC(Nc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H12Cl3F2N3O3/c1-5(13(23)24)20-9-3-6(7(15)4-8(9)16)11-10(17)12(22(2)21-11)25-14(18)19/h3-5,14,20H,1-2H3,(H,23,24)
InChIKeyQXBALKIKCNJFHI-UHFFFAOYSA-N
MW414.62 g/mol
LogP4.53
Rot. Bonds6

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

2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid (PubChem CID 15672107) has the molecular formula C14H12Cl3F2N3O3 and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid
PubChem CID15672107
Molecular FormulaC14H12Cl3F2N3O3
Molecular Weight414.62 g/mol
Exact Mass412.99
IUPAC Name2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid
SMILESCC(Nc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H12Cl3F2N3O3/c1-5(13(23)24)20-9-3-6(7(15)4-8(9)16)11-10(17)12(22(2)21-11)25-14(18)19/h3-5,14,20H,1-2H3,(H,23,24)
InChIKeyQXBALKIKCNJFHI-UHFFFAOYSA-N
XLogP4.53
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid?
The IUPAC name of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid (CID 15672107) is 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid?
The canonical SMILES for 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid is CC(Nc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid?
The InChIKey is QXBALKIKCNJFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3F2N3O3/c1-5(13(23)24)20-9-3-6(7(15)4-8(9)16)11-10(17)12(22(2)21-11)25-14(18)19/h3-5,14,20H,1-2H3,(H,23,24).
What are the key properties of 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid?
2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid has a molecular weight of 414.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]anilino]propanoic acid is sourced from PubChem (CID 15672107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).