ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate

C21H22F2N4O4 — CID 134536539

IUPACethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C21H22F2N4O4/c1-2-30-20(29)18-12-24-21(31-18)26-7-4-13(5-8-26)19(28)27-17(3-6-25-27)14-9-15(22)11-16(23)10-14/h6,9-13,17H,2-5,7-8H2,1H3/t17-/m0/s1
InChIKeyZOENOHNTDKXADF-KRWDZBQOSA-N
MW432.43 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate

ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (PubChem CID 134536539) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
PubChem CID134536539
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Nameethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C21H22F2N4O4/c1-2-30-20(29)18-12-24-21(31-18)26-7-4-13(5-8-26)19(28)27-17(3-6-25-27)14-9-15(22)11-16(23)10-14/h6,9-13,17H,2-5,7-8H2,1H3/t17-/m0/s1
InChIKeyZOENOHNTDKXADF-KRWDZBQOSA-N
XLogP3.31
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (CID 134536539) is ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1.
What is the InChIKey of ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is ZOENOHNTDKXADF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-2-30-20(29)18-12-24-21(31-18)26-7-4-13(5-8-26)19(28)27-17(3-6-25-27)14-9-15(22)11-16(23)10-14/h6,9-13,17H,2-5,7-8H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 134536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).