2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole

C18H18F2N4O — CID 95570853

IUPAC2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
SMILESCn1cc([C@@H]2CCCN2Cc2coc(-c3ccc(F)c(F)c3)n2)cn1
InChIInChI=1S/C18H18F2N4O/c1-23-9-13(8-21-23)17-3-2-6-24(17)10-14-11-25-18(22-14)12-4-5-15(19)16(20)7-12/h4-5,7-9,11,17H,2-3,6,10H2,1H3/t17-/m0/s1
InChIKeyMOMMCOOLCQASHQ-KRWDZBQOSA-N
MW344.37 g/mol
LogP3.69
Rot. Bonds4

About 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole

2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole (PubChem CID 95570853) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
PubChem CID95570853
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
SMILESCn1cc([C@@H]2CCCN2Cc2coc(-c3ccc(F)c(F)c3)n2)cn1
InChIInChI=1S/C18H18F2N4O/c1-23-9-13(8-21-23)17-3-2-6-24(17)10-14-11-25-18(22-14)12-4-5-15(19)16(20)7-12/h4-5,7-9,11,17H,2-3,6,10H2,1H3/t17-/m0/s1
InChIKeyMOMMCOOLCQASHQ-KRWDZBQOSA-N
XLogP3.69
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 56825237
2-(3-fluorophenyl)-4-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 47025429
4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51934772
4-fluoro-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95326235
5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 95569830
2-(4-fluorophenyl)-4-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 94136515
4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 95322878
(3R)-1-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 129394063
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanamine
CID 51619077
2-(4-fluorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-oxazole
CID 31811934
4-[[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 155945853

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole (CID 95570853) is 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole is Cn1cc([C@@H]2CCCN2Cc2coc(-c3ccc(F)c(F)c3)n2)cn1.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is MOMMCOOLCQASHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-23-9-13(8-21-23)17-3-2-6-24(17)10-14-11-25-18(22-14)12-4-5-15(19)16(20)7-12/h4-5,7-9,11,17H,2-3,6,10H2,1H3/t17-/m0/s1.
What are the key properties of 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 344.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 95570853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).