ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate

C20H25N3O3 — CID 46139094

IUPACethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3C)c2C)C1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)16-9-7-11-22(13-16)19(24)17-12-21-23(15(17)3)18-10-6-5-8-14(18)2/h5-6,8,10,12,16H,4,7,9,11,13H2,1-3H3
InChIKeyDNBIRLFWXSBGOH-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.90
Rot. Bonds4

About ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46139094) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID46139094
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3C)c2C)C1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)16-9-7-11-22(13-16)19(24)17-12-21-23(15(17)3)18-10-6-5-8-14(18)2/h5-6,8,10,12,16H,4,7,9,11,13H2,1-3H3
InChIKeyDNBIRLFWXSBGOH-UHFFFAOYSA-N
XLogP2.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (CID 46139094) is ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3C)c2C)C1.
What is the InChIKey of ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is DNBIRLFWXSBGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-20(25)16-9-7-11-22(13-16)19(24)17-12-21-23(15(17)3)18-10-6-5-8-14(18)2/h5-6,8,10,12,16H,4,7,9,11,13H2,1-3H3.
What are the key properties of ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46139094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).