ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate

C17H26N6O3 — CID 95202974

IUPACethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCC[C@@H](c2nn(C)c(=O)n2CC)C1
InChIInChI=1S/C17H26N6O3/c1-4-23-15(20-21(3)17(23)25)12-7-6-8-22(10-12)11-13-9-18-19-14(13)16(24)26-5-2/h9,12H,4-8,10-11H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyQSKZPPBUZDWUAP-GFCCVEGCSA-N
MW362.43 g/mol
LogP0.88
Rot. Bonds6

About ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 95202974) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID95202974
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Nameethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCC[C@@H](c2nn(C)c(=O)n2CC)C1
InChIInChI=1S/C17H26N6O3/c1-4-23-15(20-21(3)17(23)25)12-7-6-8-22(10-12)11-13-9-18-19-14(13)16(24)26-5-2/h9,12H,4-8,10-11H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyQSKZPPBUZDWUAP-GFCCVEGCSA-N
XLogP0.88
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate (CID 95202974) is ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CN1CCC[C@@H](c2nn(C)c(=O)n2CC)C1.
What is the InChIKey of ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is QSKZPPBUZDWUAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-4-23-15(20-21(3)17(23)25)12-7-6-8-22(10-12)11-13-9-18-19-14(13)16(24)26-5-2/h9,12H,4-8,10-11H2,1-3H3,(H,18,19)/t12-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 95202974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).