ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate

C19H25N3O2 — CID 645562

IUPACethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C19H25N3O2/c1-3-24-19(23)16-8-10-22(11-9-16)13-17-12-20-21-18(17)15-6-4-14(2)5-7-15/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,20,21)
InChIKeyKQQTZEYEZFACFR-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.16
Rot. Bonds5

About ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 645562) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID645562
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nameethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C19H25N3O2/c1-3-24-19(23)16-8-10-22(11-9-16)13-17-12-20-21-18(17)15-6-4-14(2)5-7-15/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,20,21)
InChIKeyKQQTZEYEZFACFR-UHFFFAOYSA-N
XLogP3.16
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate (CID 645562) is ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is KQQTZEYEZFACFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-24-19(23)16-8-10-22(11-9-16)13-17-12-20-21-18(17)15-6-4-14(2)5-7-15/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 645562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).