cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C13H9ClFN3O2 — CID 2567476

IUPACcyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC#N
InChIInChI=1S/C13H9ClFN3O2/c1-8-11(13(19)20-7-6-16)12(14)18(17-8)10-4-2-9(15)3-5-10/h2-5H,7H2,1H3
InChIKeyAWSHJAPZHPEJFS-UHFFFAOYSA-N
MW293.69 g/mol
LogP2.65
Rot. Bonds3

About cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 2567476) has the molecular formula C13H9ClFN3O2 and a molecular weight of 293.69 g/mol. Its IUPAC name is cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID2567476
Molecular FormulaC13H9ClFN3O2
Molecular Weight293.69 g/mol
Exact Mass293.04
IUPAC Namecyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC#N
InChIInChI=1S/C13H9ClFN3O2/c1-8-11(13(19)20-7-6-16)12(14)18(17-8)10-4-2-9(15)3-5-10/h2-5H,7H2,1H3
InChIKeyAWSHJAPZHPEJFS-UHFFFAOYSA-N
XLogP2.65
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 2567476) is cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is AWSHJAPZHPEJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2/c1-8-11(13(19)20-7-6-16)12(14)18(17-8)10-4-2-9(15)3-5-10/h2-5H,7H2,1H3.
What are the key properties of cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 293.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2567476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).