1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

C13H13BrN2O2 — CID 43565465

IUPAC1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1C(=O)O
InChIInChI=1S/C13H13BrN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDKKUBSOXIWGMNZ-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.01
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 43565465) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID43565465
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1C(=O)O
InChIInChI=1S/C13H13BrN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDKKUBSOXIWGMNZ-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784286
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 90484280
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
1-[(2-cyano-4-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 63881372
1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 43565465) is 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccc(Br)cc2)c(C)c1C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is DKKUBSOXIWGMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-12(13(17)18)9(2)16(15-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43565465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).