[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C21H27N5O3 — CID 19491634

IUPAC[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)C3CC(c4ccc(OC)cc4)=NO3)CC2)cn1
InChIInChI=1S/C21H27N5O3/c1-3-26-15-16(13-22-26)14-24-8-10-25(11-9-24)21(27)20-12-19(23-29-20)17-4-6-18(28-2)7-5-17/h4-7,13,15,20H,3,8-12,14H2,1-2H3
InChIKeyZSSVSNXQARSYON-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.75
Rot. Bonds6

About [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 19491634) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID19491634
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)C3CC(c4ccc(OC)cc4)=NO3)CC2)cn1
InChIInChI=1S/C21H27N5O3/c1-3-26-15-16(13-22-26)14-24-8-10-25(11-9-24)21(27)20-12-19(23-29-20)17-4-6-18(28-2)7-5-17/h4-7,13,15,20H,3,8-12,14H2,1-2H3
InChIKeyZSSVSNXQARSYON-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 40503563
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3158123
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine
CID 59321903
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491606
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19495754
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
(5R)-3-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 7247937
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491499
(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587
(5R)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 92666636

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 19491634) is [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is CCn1cc(CN2CCN(C(=O)C3CC(c4ccc(OC)cc4)=NO3)CC2)cn1.
What is the InChIKey of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is ZSSVSNXQARSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-26-15-16(13-22-26)14-24-8-10-25(11-9-24)21(27)20-12-19(23-29-20)17-4-6-18(28-2)7-5-17/h4-7,13,15,20H,3,8-12,14H2,1-2H3.
What are the key properties of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 19491634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).