2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C18H22FN3O2 — CID 71704793

IUPAC2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NCC1CCOCC1
InChIInChI=1S/C18H22FN3O2/c1-12-16(10-17(23)20-11-13-6-8-24-9-7-13)18(22-21-12)14-2-4-15(19)5-3-14/h2-5,13H,6-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyQQONVKPQJHMJGC-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.61
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71704793) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID71704793
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NCC1CCOCC1
InChIInChI=1S/C18H22FN3O2/c1-12-16(10-17(23)20-11-13-6-8-24-9-7-13)18(22-21-12)14-2-4-15(19)5-3-14/h2-5,13H,6-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyQQONVKPQJHMJGC-UHFFFAOYSA-N
XLogP2.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 71704793) is 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NCC1CCOCC1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is QQONVKPQJHMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-16(10-17(23)20-11-13-6-8-24-9-7-13)18(22-21-12)14-2-4-15(19)5-3-14/h2-5,13H,6-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 331.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71704793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).