(2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C16H17ClFN3O — CID 52906666

IUPAC(2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H17ClFN3O/c17-15-10-13(18)2-3-14(15)16(22)20-8-4-12(5-9-20)11-21-7-1-6-19-21/h1-3,6-7,10,12H,4-5,8-9,11H2
InChIKeyKQOGJICBOXZPKM-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.23
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 52906666) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID52906666
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H17ClFN3O/c17-15-10-13(18)2-3-14(15)16(22)20-8-4-12(5-9-20)11-21-7-1-6-19-21/h1-3,6-7,10,12H,4-5,8-9,11H2
InChIKeyKQOGJICBOXZPKM-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 52906666) is (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is KQOGJICBOXZPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c17-15-10-13(18)2-3-14(15)16(22)20-8-4-12(5-9-20)11-21-7-1-6-19-21/h1-3,6-7,10,12H,4-5,8-9,11H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 321.78 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 52906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).