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

C18H19BrN4O — CID 93070188

IUPAC5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2CCCN2Cc2cn[nH]c2-c2cccc(Br)c2)on1
InChIInChI=1S/C18H19BrN4O/c1-12-8-17(24-22-12)16-6-3-7-23(16)11-14-10-20-21-18(14)13-4-2-5-15(19)9-13/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPFRNYTSCACLBBY-INIZCTEOSA-N
MW387.28 g/mol
LogP4.47
Rot. Bonds4

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

5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole (PubChem CID 93070188) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
PubChem CID93070188
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2CCCN2Cc2cn[nH]c2-c2cccc(Br)c2)on1
InChIInChI=1S/C18H19BrN4O/c1-12-8-17(24-22-12)16-6-3-7-23(16)11-14-10-20-21-18(14)13-4-2-5-15(19)9-13/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPFRNYTSCACLBBY-INIZCTEOSA-N
XLogP4.47
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95997491
4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732194
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
3-[(2R)-1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732217
3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415401
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
5-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056207
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole (CID 93070188) is 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@@H]2CCCN2Cc2cn[nH]c2-c2cccc(Br)c2)on1.
What is the InChIKey of 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is PFRNYTSCACLBBY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-12-8-17(24-22-12)16-6-3-7-23(16)11-14-10-20-21-18(14)13-4-2-5-15(19)9-13/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 387.28 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 93070188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).