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

C20H20F2N4O4 — CID 142352276

IUPACmethyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H20F2N4O4/c1-29-19(28)17-11-23-20(30-17)25-6-3-12(4-7-25)18(27)26-16(2-5-24-26)13-8-14(21)10-15(22)9-13/h5,8-12,16H,2-4,6-7H2,1H3
InChIKeyJCVCKTQNRVOWGS-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.92
Rot. Bonds4

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

methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (PubChem CID 142352276) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
PubChem CID142352276
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Namemethyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H20F2N4O4/c1-29-19(28)17-11-23-20(30-17)25-6-3-12(4-7-25)18(27)26-16(2-5-24-26)13-8-14(21)10-15(22)9-13/h5,8-12,16H,2-4,6-7H2,1H3
InChIKeyJCVCKTQNRVOWGS-UHFFFAOYSA-N
XLogP2.92
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate with MolForge

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Related Compounds

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CID 134524344
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CID 134536501
CID 134536504
CID 134536504
CID 134536539
CID 134536539
CID 146251438
CID 146251438
CID 156774435
CID 156774435
CID 166308562
CID 166308562
CID 132258385
CID 132258385
CID 134521819
CID 134521819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (CID 142352276) is methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is COC(=O)c1cnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)o1.
What is the InChIKey of methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is JCVCKTQNRVOWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-29-19(28)17-11-23-20(30-17)25-6-3-12(4-7-25)18(27)26-16(2-5-24-26)13-8-14(21)10-15(22)9-13/h5,8-12,16H,2-4,6-7H2,1H3.
What are the key properties of methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 142352276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).