methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate

C17H20F3N5O3 — CID 67460010

IUPACmethyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C17H20F3N5O3/c1-11-9-14(17(18,19)20)22-25(11)10-15(26)23-6-3-12(4-7-23)24-8-5-13(21-24)16(27)28-2/h5,8-9,12H,3-4,6-7,10H2,1-2H3
InChIKeyTWDISEQETASQMR-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.06
Rot. Bonds4

About methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate

methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 67460010) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID67460010
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Namemethyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C17H20F3N5O3/c1-11-9-14(17(18,19)20)22-25(11)10-15(26)23-6-3-12(4-7-23)24-8-5-13(21-24)16(27)28-2/h5,8-9,12H,3-4,6-7,10H2,1-2H3
InChIKeyTWDISEQETASQMR-UHFFFAOYSA-N
XLogP2.06
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate (CID 67460010) is methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate is COC(=O)c1ccn(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1.
What is the InChIKey of methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is TWDISEQETASQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-11-9-14(17(18,19)20)22-25(11)10-15(26)23-6-3-12(4-7-23)24-8-5-13(21-24)16(27)28-2/h5,8-9,12H,3-4,6-7,10H2,1-2H3.
What are the key properties of methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate?
methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 67460010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).