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

C22H23ClN4O2 — CID 71561365

IUPAC[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccccc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H23ClN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3
InChIKeyRXQVFMACXHFEKT-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.94
Rot. Bonds4

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

[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 71561365) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID71561365
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccccc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H23ClN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3
InChIKeyRXQVFMACXHFEKT-UHFFFAOYSA-N
XLogP4.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 71561365) is [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1nn(C)c(Oc2ccccc2Cl)c1C(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is RXQVFMACXHFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3.
What are the key properties of [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 410.91 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71561365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).