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

C21H24N4O4 — CID 134536588

IUPACethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)o1
InChIInChI=1S/C21H24N4O4/c1-2-28-20(27)18-14-22-21(29-18)24-12-9-16(10-13-24)19(26)25-17(8-11-23-25)15-6-4-3-5-7-15/h3-7,11,14,16-17H,2,8-10,12-13H2,1H3/t17-/m0/s1
InChIKeyHKPZGKZHHJNINX-KRWDZBQOSA-N
MW396.45 g/mol
LogP3.03
Rot. Bonds5

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

ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (PubChem CID 134536588) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
PubChem CID134536588
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)o1
InChIInChI=1S/C21H24N4O4/c1-2-28-20(27)18-14-22-21(29-18)24-12-9-16(10-13-24)19(26)25-17(8-11-23-25)15-6-4-3-5-7-15/h3-7,11,14,16-17H,2,8-10,12-13H2,1H3/t17-/m0/s1
InChIKeyHKPZGKZHHJNINX-KRWDZBQOSA-N
XLogP3.03
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 155548887
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 134521407
2-[4-[3-(3,5-Difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
CID 134521409
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxamide
CID 134536501
2-[4-[3-(3,5-Difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxamide
CID 134536504
ethyl 2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 134536539
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
CID 156774435
Methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 142352276
Ethyl 2-[4-[1-(3-fluorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]-1,3-oxazole-5-carboxylate
CID 166308562
[1-(1,3-Oxazole-5-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703596
[1-(2-Methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703636
ethyl 2-[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylate
CID 132258385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (CID 134536588) is ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)o1.
What is the InChIKey of ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is HKPZGKZHHJNINX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-28-20(27)18-14-22-21(29-18)24-12-9-16(10-13-24)19(26)25-17(8-11-23-25)15-6-4-3-5-7-15/h3-7,11,14,16-17H,2,8-10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
ethyl 2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.03, 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-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 134536588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).