3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate

C20H21N3O2 — CID 78830030

IUPAC3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(CCCOC(=O)c2cnn(-c3ccccc3)c2C)n1
InChIInChI=1S/C20H21N3O2/c1-15-8-6-9-17(22-15)10-7-13-25-20(24)19-14-21-23(16(19)2)18-11-4-3-5-12-18/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3
InChIKeyLYUSQYPVBQIFLC-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.67
Rot. Bonds6

About 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate

3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 78830030) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID78830030
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(CCCOC(=O)c2cnn(-c3ccccc3)c2C)n1
InChIInChI=1S/C20H21N3O2/c1-15-8-6-9-17(22-15)10-7-13-25-20(24)19-14-21-23(16(19)2)18-11-4-3-5-12-18/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3
InChIKeyLYUSQYPVBQIFLC-UHFFFAOYSA-N
XLogP3.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate (CID 78830030) is 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate is Cc1cccc(CCCOC(=O)c2cnn(-c3ccccc3)c2C)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is LYUSQYPVBQIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-8-6-9-17(22-15)10-7-13-25-20(24)19-14-21-23(16(19)2)18-11-4-3-5-12-18/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate?
3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 78830030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).