methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate

C21H28N4O3 — CID 14879862

IUPACmethyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccn2)CC1
InChIInChI=1S/C21H28N4O3/c1-3-19(26)25(18-8-5-4-6-9-18)21(20(27)28-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-17H2,1-2H3
InChIKeyQLTFJNWRBMIGIS-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.33
Rot. Bonds7

About methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate

methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate (PubChem CID 14879862) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
PubChem CID14879862
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namemethyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccn2)CC1
InChIInChI=1S/C21H28N4O3/c1-3-19(26)25(18-8-5-4-6-9-18)21(20(27)28-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-17H2,1-2H3
InChIKeyQLTFJNWRBMIGIS-UHFFFAOYSA-N
XLogP2.33
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate (CID 14879862) is methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccn2)CC1.
What is the InChIKey of methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
The InChIKey is QLTFJNWRBMIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-19(26)25(18-8-5-4-6-9-18)21(20(27)28-2)10-14-23(15-11-21)16-17-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-17H2,1-2H3.
What are the key properties of methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate?
methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 14879862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).