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

C19H21BrN4O — CID 92732194

IUPAC4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1[C@@H]1CCCN1Cc1cn[nH]c1-c1cccc(Br)c1
InChIInChI=1S/C19H21BrN4O/c1-12-18(13(2)25-23-12)17-7-4-8-24(17)11-15-10-21-22-19(15)14-5-3-6-16(20)9-14/h3,5-6,9-10,17H,4,7-8,11H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyKEQLFSIDXVGQHF-KRWDZBQOSA-N
MW401.31 g/mol
LogP4.78
Rot. Bonds4

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

4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 92732194) has the molecular formula C19H21BrN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID92732194
Molecular FormulaC19H21BrN4O
Molecular Weight401.31 g/mol
Exact Mass400.09
IUPAC Name4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1[C@@H]1CCCN1Cc1cn[nH]c1-c1cccc(Br)c1
InChIInChI=1S/C19H21BrN4O/c1-12-18(13(2)25-23-12)17-7-4-8-24(17)11-15-10-21-22-19(15)14-5-3-6-16(20)9-14/h3,5-6,9-10,17H,4,7-8,11H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyKEQLFSIDXVGQHF-KRWDZBQOSA-N
XLogP4.78
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.78
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
4-[1-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 50809425
4-[1-[[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 50809588
3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95997491
4-[(2S)-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732091
5-ethyl-3-methyl-4-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92503026
4-(1-benzylpyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
CID 53009622
4-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732438
4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 95143216
3-[(2R)-1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732217
3,5-dimethyl-4-[(2R)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92732490
3,5-dimethyl-4-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
CID 95124993

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole (CID 92732194) is 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1[C@@H]1CCCN1Cc1cn[nH]c1-c1cccc(Br)c1.
What is the InChIKey of 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KEQLFSIDXVGQHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21BrN4O/c1-12-18(13(2)25-23-12)17-7-4-8-24(17)11-15-10-21-22-19(15)14-5-3-6-16(20)9-14/h3,5-6,9-10,17H,4,7-8,11H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 401.31 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 92732194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).