2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid

C19H14BrClN2O4 — CID 5457305

IUPAC2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
SMILESCC1=NN(c2ccccc2Cl)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C19H14BrClN2O4/c1-11-14(19(26)23(22-11)16-5-3-2-4-15(16)21)9-12-8-13(20)6-7-17(12)27-10-18(24)25/h2-9H,10H2,1H3,(H,24,25)/b14-9-
InChIKeyHSQMRMPIMORJGD-ZROIWOOFSA-N
MW449.69 g/mol
LogP4.37
Rot. Bonds5

About 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid

2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 5457305) has the molecular formula C19H14BrClN2O4 and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID5457305
Molecular FormulaC19H14BrClN2O4
Molecular Weight449.69 g/mol
Exact Mass447.98
IUPAC Name2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
SMILESCC1=NN(c2ccccc2Cl)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C19H14BrClN2O4/c1-11-14(19(26)23(22-11)16-5-3-2-4-15(16)21)9-12-8-13(20)6-7-17(12)27-10-18(24)25/h2-9H,10H2,1H3,(H,24,25)/b14-9-
InChIKeyHSQMRMPIMORJGD-ZROIWOOFSA-N
XLogP4.37
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid (CID 5457305) is 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid is CC1=NN(c2ccccc2Cl)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is HSQMRMPIMORJGD-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H14BrClN2O4/c1-11-14(19(26)23(22-11)16-5-3-2-4-15(16)21)9-12-8-13(20)6-7-17(12)27-10-18(24)25/h2-9H,10H2,1H3,(H,24,25)/b14-9-.
What are the key properties of 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 449.69 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5457305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).