1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid

C14H15BrN2O2 — CID 63276660

IUPAC1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1nn(Cc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C14H15BrN2O2/c1-9(2)13-11(14(18)19)8-17(16-13)7-10-5-3-4-6-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyUWTZTCWAYYFZRQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.52
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid

1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 63276660) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID63276660
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1nn(Cc2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C14H15BrN2O2/c1-9(2)13-11(14(18)19)8-17(16-13)7-10-5-3-4-6-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyUWTZTCWAYYFZRQ-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
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-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid (CID 63276660) is 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1nn(Cc2ccccc2Br)cc1C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is UWTZTCWAYYFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9(2)13-11(14(18)19)8-17(16-13)7-10-5-3-4-6-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid?
1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63276660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).