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

C15H17BrN2O2 — CID 107430899

IUPAC1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
SMILESCCc1nn(Cc2ccc(Br)cc2)c(CC)c1C(=O)O
InChIInChI=1S/C15H17BrN2O2/c1-3-12-14(15(19)20)13(4-2)18(17-12)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyRHESGYIPCWTAHV-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.52
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid (PubChem CID 107430899) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
PubChem CID107430899
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
SMILESCCc1nn(Cc2ccc(Br)cc2)c(CC)c1C(=O)O
InChIInChI=1S/C15H17BrN2O2/c1-3-12-14(15(19)20)13(4-2)18(17-12)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyRHESGYIPCWTAHV-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid (CID 107430899) is 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid is CCc1nn(Cc2ccc(Br)cc2)c(CC)c1C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid?
The InChIKey is RHESGYIPCWTAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-12-14(15(19)20)13(4-2)18(17-12)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.52, 5 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-diethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107430899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).