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

C23H25ClN4O2 — CID 71561370

IUPAC[5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c(Cl)c1
InChIInChI=1S/C23H25ClN4O2/c1-15-9-10-20(18(24)13-15)30-23-21(16(2)26-27(23)3)22(29)28-12-5-4-8-19(28)17-7-6-11-25-14-17/h6-7,9-11,13-14,19H,4-5,8,12H2,1-3H3
InChIKeyHPHQFQWTWYYJPY-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.25
Rot. Bonds4

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

[5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 71561370) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID71561370
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c(Cl)c1
InChIInChI=1S/C23H25ClN4O2/c1-15-9-10-20(18(24)13-15)30-23-21(16(2)26-27(23)3)22(29)28-12-5-4-8-19(28)17-7-6-11-25-14-17/h6-7,9-11,13-14,19H,4-5,8,12H2,1-3H3
InChIKeyHPHQFQWTWYYJPY-UHFFFAOYSA-N
XLogP5.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 71561370) is [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1ccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c(Cl)c1.
What is the InChIKey of [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is HPHQFQWTWYYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-15-9-10-20(18(24)13-15)30-23-21(16(2)26-27(23)3)22(29)28-12-5-4-8-19(28)17-7-6-11-25-14-17/h6-7,9-11,13-14,19H,4-5,8,12H2,1-3H3.
What are the key properties of [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 424.93 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71561370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).