1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid

C17H13BrN2O3 — CID 118735611

IUPAC1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)nn2-c2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrN2O3/c1-23-14-7-5-11(6-8-14)16-10-15(17(21)22)19-20(16)13-4-2-3-12(18)9-13/h2-10H,1H3,(H,21,22)
InChIKeyMGPAHOWQIPZNFZ-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.01
Rot. Bonds4

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

1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 118735611) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID118735611
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)nn2-c2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrN2O3/c1-23-14-7-5-11(6-8-14)16-10-15(17(21)22)19-20(16)13-4-2-3-12(18)9-13/h2-10H,1H3,(H,21,22)
InChIKeyMGPAHOWQIPZNFZ-UHFFFAOYSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127047005
1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 127047006
2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
CID 2798301
1-[(5-Bromo-2-phenylmethoxyphenyl)methyl]-5-butylpyrazole-3-carboxylic acid
CID 44415969
1-(3,4-Dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 118735613
5-(4-Phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 127047008
2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic Acid
CID 2347867
5-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 2771353
5-(4-Propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 127047007
1-Benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 15991008

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid (CID 118735611) is 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)nn2-c2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is MGPAHOWQIPZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-23-14-7-5-11(6-8-14)16-10-15(17(21)22)19-20(16)13-4-2-3-12(18)9-13/h2-10H,1H3,(H,21,22).
What are the key properties of 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 373.21 g/mol, XLogP of 4.01, 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-(4-methoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).