2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid

C18H13BrClN3O4 — CID 143142912

IUPAC2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESCc1cncc(Cl)c1-n1cc(C(=O)c2cc(Br)ccc2OCC(=O)O)cn1
InChIInChI=1S/C18H13BrClN3O4/c1-10-5-21-7-14(20)17(10)23-8-11(6-22-23)18(26)13-4-12(19)2-3-15(13)27-9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyNKLFBEKELDCQIF-UHFFFAOYSA-N
MW450.68 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid

2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid (PubChem CID 143142912) has the molecular formula C18H13BrClN3O4 and a molecular weight of 450.68 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid
PubChem CID143142912
Molecular FormulaC18H13BrClN3O4
Molecular Weight450.68 g/mol
Exact Mass448.98
IUPAC Name2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid
SMILESCc1cncc(Cl)c1-n1cc(C(=O)c2cc(Br)ccc2OCC(=O)O)cn1
InChIInChI=1S/C18H13BrClN3O4/c1-10-5-21-7-14(20)17(10)23-8-11(6-22-23)18(26)13-4-12(19)2-3-15(13)27-9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyNKLFBEKELDCQIF-UHFFFAOYSA-N
XLogP3.69
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid (CID 143142912) is 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid is Cc1cncc(Cl)c1-n1cc(C(=O)c2cc(Br)ccc2OCC(=O)O)cn1.
What is the InChIKey of 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
The InChIKey is NKLFBEKELDCQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O4/c1-10-5-21-7-14(20)17(10)23-8-11(6-22-23)18(26)13-4-12(19)2-3-15(13)27-9-16(24)25/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid?
2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid has a molecular weight of 450.68 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(3-chloro-5-methyl-4-pyridinyl)pyrazole-4-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 143142912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).