1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C15H14ClN3O2 — CID 3550569

IUPAC1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C#N
InChIInChI=1S/C15H14ClN3O2/c1-10(8-17)21-15(20)13-11(2)18-19(14(13)16)9-12-6-4-3-5-7-12/h3-7,10H,9H2,1-2H3
InChIKeyJHSXWROZVJCVMI-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.96
Rot. Bonds4

About 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 3550569) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID3550569
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C#N
InChIInChI=1S/C15H14ClN3O2/c1-10(8-17)21-15(20)13-11(2)18-19(14(13)16)9-12-6-4-3-5-7-12/h3-7,10H,9H2,1-2H3
InChIKeyJHSXWROZVJCVMI-UHFFFAOYSA-N
XLogP2.96
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 3550569) is 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C#N.
What is the InChIKey of 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is JHSXWROZVJCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-10(8-17)21-15(20)13-11(2)18-19(14(13)16)9-12-6-4-3-5-7-12/h3-7,10H,9H2,1-2H3.
What are the key properties of 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3550569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).