[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone

C20H20ClFN4O2 — CID 50747002

IUPAC[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCCn1nccc1C1CCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C20H20ClFN4O2/c1-3-26-16(9-10-23-26)15-8-5-11-25(15)20(27)17-12(2)28-24-19(17)18-13(21)6-4-7-14(18)22/h4,6-7,9-10,15H,3,5,8,11H2,1-2H3
InChIKeyJYJHTFPRUFBMOP-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.64
Rot. Bonds4

About [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 50747002) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID50747002
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCCn1nccc1C1CCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C20H20ClFN4O2/c1-3-26-16(9-10-23-26)15-8-5-11-25(15)20(27)17-12(2)28-24-19(17)18-13(21)6-4-7-14(18)22/h4,6-7,9-10,15H,3,5,8,11H2,1-2H3
InChIKeyJYJHTFPRUFBMOP-UHFFFAOYSA-N
XLogP4.64
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-methyl-4-(1H-pyrazol-1-ylcarbonyl)isoxazole
CID 674657
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid N'-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-hydrazide
CID 540178
5-methyl-3-phenyl-4-(1H-pyrazol-1-ylcarbonyl)isoxazole
CID 757862
3-(2,6-dichlorophenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-4-isoxazolecarboxamide
CID 1225522
N-(1-benzylpyrazol-4-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4451622
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4-isoxazolecarboxamide
CID 1245960
3-(2-chlorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 24894145
3-(2-chloro-3-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580092
3-(2-chlorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580252
3-(2-chloro-6-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580286
3-(2-chloro-6-fluorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580287
3-(2-chloro-5-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580288

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone (CID 50747002) is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone is CCn1nccc1C1CCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JYJHTFPRUFBMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-3-26-16(9-10-23-26)15-8-5-11-25(15)20(27)17-12(2)28-24-19(17)18-13(21)6-4-7-14(18)22/h4,6-7,9-10,15H,3,5,8,11H2,1-2H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone?
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 402.86 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50747002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).