1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid

C14H9ClFN3O2 — CID 51043713

IUPAC1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1
InChIInChI=1S/C14H9ClFN3O2/c15-11-4-3-9(16)7-12(11)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21)
InChIKeyMXZVKGHBOSGEAX-UHFFFAOYSA-N
MW305.70 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid

1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid (PubChem CID 51043713) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
PubChem CID51043713
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC Name1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1
InChIInChI=1S/C14H9ClFN3O2/c15-11-4-3-9(16)7-12(11)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21)
InChIKeyMXZVKGHBOSGEAX-UHFFFAOYSA-N
XLogP3.15
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid (CID 51043713) is 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
The InChIKey is MXZVKGHBOSGEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c15-11-4-3-9(16)7-12(11)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21).
What are the key properties of 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid?
1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid has a molecular weight of 305.70 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 51043713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).