3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

C17H21N3O2 — CID 20918350

IUPAC3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC3CCCO3)[nH]n2)cc1C
InChIInChI=1S/C17H21N3O2/c1-11-5-6-13(8-12(11)2)15-9-16(20-19-15)17(21)18-10-14-4-3-7-22-14/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyZFJLQHBFRIJARK-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.60
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide (PubChem CID 20918350) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
PubChem CID20918350
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC3CCCO3)[nH]n2)cc1C
InChIInChI=1S/C17H21N3O2/c1-11-5-6-13(8-12(11)2)15-9-16(20-19-15)17(21)18-10-14-4-3-7-22-14/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyZFJLQHBFRIJARK-UHFFFAOYSA-N
XLogP2.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide (CID 20918350) is 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCC3CCCO3)[nH]n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZFJLQHBFRIJARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-5-6-13(8-12(11)2)15-9-16(20-19-15)17(21)18-10-14-4-3-7-22-14/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 20918350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).