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

C19H18F2N4O4 — CID 134521407

IUPAC2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C19H18F2N4O4/c20-13-7-12(8-14(21)9-13)15-1-4-23-25(15)17(26)11-2-5-24(6-3-11)19-22-10-16(29-19)18(27)28/h4,7-11,15H,1-3,5-6H2,(H,27,28)/t15-/m0/s1
InChIKeyRAOVEBSNOZOFNU-HNNXBMFYSA-N
MW404.37 g/mol
LogP2.83
Rot. Bonds4

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

2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 134521407) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
PubChem CID134521407
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C19H18F2N4O4/c20-13-7-12(8-14(21)9-13)15-1-4-23-25(15)17(26)11-2-5-24(6-3-11)19-22-10-16(29-19)18(27)28/h4,7-11,15H,1-3,5-6H2,(H,27,28)/t15-/m0/s1
InChIKeyRAOVEBSNOZOFNU-HNNXBMFYSA-N
XLogP2.83
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid (CID 134521407) is 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1.
What is the InChIKey of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is RAOVEBSNOZOFNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F2N4O4/c20-13-7-12(8-14(21)9-13)15-1-4-23-25(15)17(26)11-2-5-24(6-3-11)19-22-10-16(29-19)18(27)28/h4,7-11,15H,1-3,5-6H2,(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 404.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 134521407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).