[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate

C25H24ClN5O3 — CID 158287290

IUPAC[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ncc(CC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)cc2C#N)CC1
InChIInChI=1S/C25H24ClN5O3/c1-16-23(15-29-31(16)21-5-3-20(26)4-6-21)24(33)12-18-11-19(13-27)25(28-14-18)30-9-7-22(8-10-30)34-17(2)32/h3-6,11,14-15,22H,7-10,12H2,1-2H3
InChIKeyGKXVPURBQHFVMQ-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.06
Rot. Bonds6

About [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate

[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate (PubChem CID 158287290) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate
PubChem CID158287290
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ncc(CC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)cc2C#N)CC1
InChIInChI=1S/C25H24ClN5O3/c1-16-23(15-29-31(16)21-5-3-20(26)4-6-21)24(33)12-18-11-19(13-27)25(28-14-18)30-9-7-22(8-10-30)34-17(2)32/h3-6,11,14-15,22H,7-10,12H2,1-2H3
InChIKeyGKXVPURBQHFVMQ-UHFFFAOYSA-N
XLogP4.06
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate (CID 158287290) is [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(c2ncc(CC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)cc2C#N)CC1.
What is the InChIKey of [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate?
The InChIKey is GKXVPURBQHFVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-16-23(15-29-31(16)21-5-3-20(26)4-6-21)24(33)12-18-11-19(13-27)25(28-14-18)30-9-7-22(8-10-30)34-17(2)32/h3-6,11,14-15,22H,7-10,12H2,1-2H3.
What are the key properties of [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate?
[1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate has a molecular weight of 477.95 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-cyano-2-pyridinyl]piperidin-4-yl] acetate is sourced from PubChem (CID 158287290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).