1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid

C12H10BrClN2O3 — CID 62320459

IUPAC1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2cccc(Br)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H10BrClN2O3/c1-19-6-9-10(12(17)18)11(14)16(15-9)8-4-2-3-7(13)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyIPCWOBCATWGMAP-UHFFFAOYSA-N
MW345.58 g/mol
LogP3.13
Rot. Bonds4

About 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid

1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 62320459) has the molecular formula C12H10BrClN2O3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
PubChem CID62320459
Molecular FormulaC12H10BrClN2O3
Molecular Weight345.58 g/mol
Exact Mass343.96
IUPAC Name1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2cccc(Br)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H10BrClN2O3/c1-19-6-9-10(12(17)18)11(14)16(15-9)8-4-2-3-7(13)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyIPCWOBCATWGMAP-UHFFFAOYSA-N
XLogP3.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid (CID 62320459) is 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid is COCc1nn(-c2cccc(Br)c2)c(Cl)c1C(=O)O.
What is the InChIKey of 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is IPCWOBCATWGMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O3/c1-19-6-9-10(12(17)18)11(14)16(15-9)8-4-2-3-7(13)5-8/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid?
1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 345.58 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).