ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

C22H29N3O4 — CID 24817499

IUPACethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc(C)nn2C)CC1
InChIInChI=1S/C22H29N3O4/c1-5-29-21(27)22(15-17-6-8-18(28-4)9-7-17)10-12-25(13-11-22)20(26)19-14-16(2)23-24(19)3/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyXNOXBERJLAQQOT-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.77
Rot. Bonds6

About ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate (PubChem CID 24817499) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
PubChem CID24817499
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc(C)nn2C)CC1
InChIInChI=1S/C22H29N3O4/c1-5-29-21(27)22(15-17-6-8-18(28-4)9-7-17)10-12-25(13-11-22)20(26)19-14-16(2)23-24(19)3/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyXNOXBERJLAQQOT-UHFFFAOYSA-N
XLogP2.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate 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 ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate (CID 24817499) is ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc(C)nn2C)CC1.
What is the InChIKey of ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is XNOXBERJLAQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-29-21(27)22(15-17-6-8-18(28-4)9-7-17)10-12-25(13-11-22)20(26)19-14-16(2)23-24(19)3/h6-9,14H,5,10-13,15H2,1-4H3.
What are the key properties of ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 24817499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).