[5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C22H22ClFN4O2 — CID 71720725

IUPAC[5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2cccc(Cl)c2F)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H22ClFN4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3
InChIKeyFOEJMROPHNSOJI-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.08
Rot. Bonds4

About [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 71720725) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID71720725
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name[5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2cccc(Cl)c2F)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H22ClFN4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3
InChIKeyFOEJMROPHNSOJI-UHFFFAOYSA-N
XLogP5.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 71720725) is [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1nn(C)c(Oc2cccc(Cl)c2F)c1C(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is FOEJMROPHNSOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-14-19(22(27(2)26-14)30-18-10-5-8-16(23)20(18)24)21(29)28-12-4-3-9-17(28)15-7-6-11-25-13-15/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3.
What are the key properties of [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 428.90 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71720725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).