3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid

C17H18FN3O3 — CID 154869293

IUPAC3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCCC(c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C17H18FN3O3/c18-13-5-3-12(4-6-13)11-2-1-8-21(9-7-11)16(22)14-10-15(17(23)24)20-19-14/h3-6,10-11H,1-2,7-9H2,(H,19,20)(H,23,24)
InChIKeyJUDUZEDXRQMJGT-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.66
Rot. Bonds3

About 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid

3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 154869293) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid
PubChem CID154869293
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCCC(c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C17H18FN3O3/c18-13-5-3-12(4-6-13)11-2-1-8-21(9-7-11)16(22)14-10-15(17(23)24)20-19-14/h3-6,10-11H,1-2,7-9H2,(H,19,20)(H,23,24)
InChIKeyJUDUZEDXRQMJGT-UHFFFAOYSA-N
XLogP2.66
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid (CID 154869293) is 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCCC(c3ccc(F)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is JUDUZEDXRQMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-5-3-12(4-6-13)11-2-1-8-21(9-7-11)16(22)14-10-15(17(23)24)20-19-14/h3-6,10-11H,1-2,7-9H2,(H,19,20)(H,23,24).
What are the key properties of 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)azepane-1-carbonyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 154869293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).