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

C22H22Cl2N4O2 — CID 71561368

IUPAC[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-9-8-16(23)12-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3
InChIKeyCIOWDFAFTWBSLR-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.59
Rot. Bonds4

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

[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 71561368) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID71561368
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-9-8-16(23)12-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3
InChIKeyCIOWDFAFTWBSLR-UHFFFAOYSA-N
XLogP5.59
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 71561368) is [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is CIOWDFAFTWBSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-9-8-16(23)12-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3.
What are the key properties of [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 445.35 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71561368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).