ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate

C18H22F3N5O2 — CID 58486591

IUPACethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1
InChIInChI=1S/C18H22F3N5O2/c1-3-28-17(27)16-13(8-23-24-16)11-25-6-7-26(12(2)10-25)15-5-4-14(9-22-15)18(19,20)21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeyGEULFRJMQNXVBX-GFCCVEGCSA-N
MW397.40 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 58486591) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID58486591
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1
InChIInChI=1S/C18H22F3N5O2/c1-3-28-17(27)16-13(8-23-24-16)11-25-6-7-26(12(2)10-25)15-5-4-14(9-22-15)18(19,20)21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeyGEULFRJMQNXVBX-GFCCVEGCSA-N
XLogP2.71
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate (CID 58486591) is ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1.
What is the InChIKey of ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is GEULFRJMQNXVBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-3-28-17(27)16-13(8-23-24-16)11-25-6-7-26(12(2)10-25)15-5-4-14(9-22-15)18(19,20)21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,23,24)/t12-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 58486591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).