[4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone

C21H22ClFN4O3 — CID 91919984

IUPAC[4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone
SMILESCc1onc(C(=O)N2CCC(CCOc3ccc(F)cc3)C2)c1Cn1cc(Cl)cn1
InChIInChI=1S/C21H22ClFN4O3/c1-14-19(13-27-12-16(22)10-24-27)20(25-30-14)21(28)26-8-6-15(11-26)7-9-29-18-4-2-17(23)3-5-18/h2-5,10,12,15H,6-9,11,13H2,1H3
InChIKeyWEMPGHCGVDZTDV-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.95
Rot. Bonds7

About [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone

[4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone (PubChem CID 91919984) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone
PubChem CID91919984
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name[4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone
SMILESCc1onc(C(=O)N2CCC(CCOc3ccc(F)cc3)C2)c1Cn1cc(Cl)cn1
InChIInChI=1S/C21H22ClFN4O3/c1-14-19(13-27-12-16(22)10-24-27)20(25-30-14)21(28)26-8-6-15(11-26)7-9-29-18-4-2-17(23)3-5-18/h2-5,10,12,15H,6-9,11,13H2,1H3
InChIKeyWEMPGHCGVDZTDV-UHFFFAOYSA-N
XLogP3.95
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91919964
4-[(4-chloropyrazol-1-yl)methyl]-N,N-dicyclohexyl-5-methyl-1,2-oxazole-3-carboxamide
CID 19441938
(2S)-3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92582188
(4-benzylpiperidin-1-yl)-[5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442402
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
[3-[2-(4-methylphenoxy)ethyl]pyrrolidin-1-yl]-[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
CID 91919970
4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443868
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
CID 19442052
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492737
(4-benzylpiperidin-1-yl)-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19486314
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 70719519
4-[(4-chloropyrazol-1-yl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19441940

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone (CID 91919984) is [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone is Cc1onc(C(=O)N2CCC(CCOc3ccc(F)cc3)C2)c1Cn1cc(Cl)cn1.
What is the InChIKey of [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
The InChIKey is WEMPGHCGVDZTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-14-19(13-27-12-16(22)10-24-27)20(25-30-14)21(28)26-8-6-15(11-26)7-9-29-18-4-2-17(23)3-5-18/h2-5,10,12,15H,6-9,11,13H2,1H3.
What are the key properties of [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
[4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 432.88 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91919984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).