3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C18H20N4O — CID 95997491

IUPAC3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2CCCN2Cc2cn[nH]c2-c2ccccc2)on1
InChIInChI=1S/C18H20N4O/c1-13-10-17(23-21-13)16-8-5-9-22(16)12-15-11-19-20-18(15)14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyXQRXPOJDSSLVBP-INIZCTEOSA-N
MW308.38 g/mol
LogP3.71
Rot. Bonds4

About 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 95997491) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID95997491
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2CCCN2Cc2cn[nH]c2-c2ccccc2)on1
InChIInChI=1S/C18H20N4O/c1-13-10-17(23-21-13)16-8-5-9-22(16)12-15-11-19-20-18(15)14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyXQRXPOJDSSLVBP-INIZCTEOSA-N
XLogP3.71
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 93070188
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
5-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 50963117
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
5-[(2S)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056201
5-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53034979
4-[1-[[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 50809588
3-[(2S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732152
4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732194
5-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056207
3-[(2R)-1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 95997491) is 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is Cc1cc([C@@H]2CCCN2Cc2cn[nH]c2-c2ccccc2)on1.
What is the InChIKey of 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is XQRXPOJDSSLVBP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-10-17(23-21-13)16-8-5-9-22(16)12-15-11-19-20-18(15)14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 308.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 95997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).