ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate

C17H20BrClN2O4 — CID 146287616

IUPACethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(C)(C)O)c(-c2ccc(Br)cc2OC)c1Cl
InChIInChI=1S/C17H20BrClN2O4/c1-5-25-16(22)14-13(19)15(21(20-14)9-17(2,3)23)11-7-6-10(18)8-12(11)24-4/h6-8,23H,5,9H2,1-4H3
InChIKeyPCDPJKBGHWTHMC-UHFFFAOYSA-N
MW431.71 g/mol
LogP3.92
Rot. Bonds6

About ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate

ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate (PubChem CID 146287616) has the molecular formula C17H20BrClN2O4 and a molecular weight of 431.71 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
PubChem CID146287616
Molecular FormulaC17H20BrClN2O4
Molecular Weight431.71 g/mol
Exact Mass430.03
IUPAC Nameethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(C)(C)O)c(-c2ccc(Br)cc2OC)c1Cl
InChIInChI=1S/C17H20BrClN2O4/c1-5-25-16(22)14-13(19)15(21(20-14)9-17(2,3)23)11-7-6-10(18)8-12(11)24-4/h6-8,23H,5,9H2,1-4H3
InChIKeyPCDPJKBGHWTHMC-UHFFFAOYSA-N
XLogP3.92
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate (CID 146287616) is ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(C)(C)O)c(-c2ccc(Br)cc2OC)c1Cl.
What is the InChIKey of ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The InChIKey is PCDPJKBGHWTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2O4/c1-5-25-16(22)14-13(19)15(21(20-14)9-17(2,3)23)11-7-6-10(18)8-12(11)24-4/h6-8,23H,5,9H2,1-4H3.
What are the key properties of ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate has a molecular weight of 431.71 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate is sourced from PubChem (CID 146287616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).