1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid

C14H12BrClN2O2 — CID 63354029

IUPAC1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nn(Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C14H12BrClN2O2/c15-10-5-1-8(2-6-10)7-18-13(16)11(14(19)20)12(17-18)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,19,20)
InChIKeyBGRAKUXHAOMGQT-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.92
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid

1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 63354029) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid
PubChem CID63354029
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nn(Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C14H12BrClN2O2/c15-10-5-1-8(2-6-10)7-18-13(16)11(14(19)20)12(17-18)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,19,20)
InChIKeyBGRAKUXHAOMGQT-UHFFFAOYSA-N
XLogP3.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.92
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]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid (CID 63354029) is 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid is O=C(O)c1c(C2CC2)nn(Cc2ccc(Br)cc2)c1Cl.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is BGRAKUXHAOMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c15-10-5-1-8(2-6-10)7-18-13(16)11(14(19)20)12(17-18)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 355.62 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-chloro-3-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63354029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).