1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione

C25H24N4O3 — CID 71849214

IUPAC1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCCCC1c1nc2ccccc2o1
InChIInChI=1S/C25H24N4O3/c1-16-22(17(2)29(27-16)18-10-4-3-5-11-18)23(30)25(31)28-15-9-8-13-20(28)24-26-19-12-6-7-14-21(19)32-24/h3-7,10-12,14,20H,8-9,13,15H2,1-2H3
InChIKeyIXHGEIZFJPZCPW-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.57
Rot. Bonds4

About 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione

1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 71849214) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
PubChem CID71849214
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCCCC1c1nc2ccccc2o1
InChIInChI=1S/C25H24N4O3/c1-16-22(17(2)29(27-16)18-10-4-3-5-11-18)23(30)25(31)28-15-9-8-13-20(28)24-26-19-12-6-7-14-21(19)32-24/h3-7,10-12,14,20H,8-9,13,15H2,1-2H3
InChIKeyIXHGEIZFJPZCPW-UHFFFAOYSA-N
XLogP4.57
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 55806135
[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 139007285
[(2S)-2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-cyclopropyl-1-methylpyrazol-3-yl)methanone
CID 164629782
1-[2-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 71849209
[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone
CID 71849215
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 127483479
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 86958295
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione (CID 71849214) is 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCCCC1c1nc2ccccc2o1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is IXHGEIZFJPZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-22(17(2)29(27-16)18-10-4-3-5-11-18)23(30)25(31)28-15-9-8-13-20(28)24-26-19-12-6-7-14-21(19)32-24/h3-7,10-12,14,20H,8-9,13,15H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione?
1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 428.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 71849214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).