ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate

C19H24FN3O2 — CID 42290780

IUPACethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C19H24FN3O2/c1-2-25-18(24)19(13-15-4-3-5-16(20)12-15)7-10-23(11-8-19)14-17-6-9-21-22-17/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H,21,22)
InChIKeyQJIBGJBSQSKBAV-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.94
Rot. Bonds6

About ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate

ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate (PubChem CID 42290780) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate
PubChem CID42290780
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C19H24FN3O2/c1-2-25-18(24)19(13-15-4-3-5-16(20)12-15)7-10-23(11-8-19)14-17-6-9-21-22-17/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H,21,22)
InChIKeyQJIBGJBSQSKBAV-UHFFFAOYSA-N
XLogP2.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate (CID 42290780) is ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccn[nH]2)CC1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate?
The InChIKey is QJIBGJBSQSKBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-2-25-18(24)19(13-15-4-3-5-16(20)12-15)7-10-23(11-8-19)14-17-6-9-21-22-17/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate?
ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42290780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).