4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid

C14H15BrN2O2 — CID 116858174

IUPAC4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2n[nH]c(C(=O)O)c2Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-8(2)7-9-3-5-10(6-4-9)12-11(15)13(14(18)19)17-16-12/h3-6,8H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFCAGZDZMRMWOFB-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid

4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 116858174) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID116858174
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)Cc1ccc(-c2n[nH]c(C(=O)O)c2Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-8(2)7-9-3-5-10(6-4-9)12-11(15)13(14(18)19)17-16-12/h3-6,8H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFCAGZDZMRMWOFB-UHFFFAOYSA-N
XLogP3.74
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 116858174) is 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid is CC(C)Cc1ccc(-c2n[nH]c(C(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FCAGZDZMRMWOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8(2)7-9-3-5-10(6-4-9)12-11(15)13(14(18)19)17-16-12/h3-6,8H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).