1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid

C15H11BrN2O3 — CID 63276419

IUPAC1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Br)cc2)nc1-c1ccco1
InChIInChI=1S/C15H11BrN2O3/c16-11-5-3-10(4-6-11)8-18-9-12(15(19)20)14(17-18)13-2-1-7-21-13/h1-7,9H,8H2,(H,19,20)
InChIKeyBOBNLCJQWMPHDC-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.65
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid

1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 63276419) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid
PubChem CID63276419
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Br)cc2)nc1-c1ccco1
InChIInChI=1S/C15H11BrN2O3/c16-11-5-3-10(4-6-11)8-18-9-12(15(19)20)14(17-18)13-2-1-7-21-13/h1-7,9H,8H2,(H,19,20)
InChIKeyBOBNLCJQWMPHDC-UHFFFAOYSA-N
XLogP3.65
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid (CID 63276419) is 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(Br)cc2)nc1-c1ccco1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is BOBNLCJQWMPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-11-5-3-10(4-6-11)8-18-9-12(15(19)20)14(17-18)13-2-1-7-21-13/h1-7,9H,8H2,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(furan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63276419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).