cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate

C21H19N3O4 — CID 8980258

IUPACcyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)OCC#N)cc1OC
InChIInChI=1S/C21H19N3O4/c1-26-18-9-8-16(12-19(18)27-2)20-17(21(25)28-11-10-22)14-24(23-20)13-15-6-4-3-5-7-15/h3-9,12,14H,11,13H2,1-2H3
InChIKeyYAIUXOWXJDYDSB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.30
Rot. Bonds7

About cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate

cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate (PubChem CID 8980258) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
PubChem CID8980258
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namecyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)OCC#N)cc1OC
InChIInChI=1S/C21H19N3O4/c1-26-18-9-8-16(12-19(18)27-2)20-17(21(25)28-11-10-22)14-24(23-20)13-15-6-4-3-5-7-15/h3-9,12,14H,11,13H2,1-2H3
InChIKeyYAIUXOWXJDYDSB-UHFFFAOYSA-N
XLogP3.30
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate (CID 8980258) is cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)OCC#N)cc1OC.
What is the InChIKey of cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is YAIUXOWXJDYDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-26-18-9-8-16(12-19(18)27-2)20-17(21(25)28-11-10-22)14-24(23-20)13-15-6-4-3-5-7-15/h3-9,12,14H,11,13H2,1-2H3.
What are the key properties of cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 8980258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).