2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole

C20H26N4O — CID 95609732

IUPAC2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole
SMILESCc1cc(C)n(C[C@@H]2CCCN2CCCc2nc3ccccc3o2)n1
InChIInChI=1S/C20H26N4O/c1-15-13-16(2)24(22-15)14-17-7-5-11-23(17)12-6-10-20-21-18-8-3-4-9-19(18)25-20/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3/t17-/m0/s1
InChIKeyKBKISAXORMRQAS-KRWDZBQOSA-N
MW338.46 g/mol
LogP3.74
Rot. Bonds6

About 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole

2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole (PubChem CID 95609732) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole
PubChem CID95609732
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole
SMILESCc1cc(C)n(C[C@@H]2CCCN2CCCc2nc3ccccc3o2)n1
InChIInChI=1S/C20H26N4O/c1-15-13-16(2)24(22-15)14-17-7-5-11-23(17)12-6-10-20-21-18-8-3-4-9-19(18)25-20/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3/t17-/m0/s1
InChIKeyKBKISAXORMRQAS-KRWDZBQOSA-N
XLogP3.74
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(1,3-benzoxazol-2-yl)propyl]piperidin-2-yl]ethanol
CID 111111640
3,5-dimethyl-1-[[(2R)-1-propylpyrrolidin-2-yl]methyl]pyrazole
CID 95341471
2-[[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylquinazoline
CID 56780557
1-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 141327365
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propane-1-sulfonamide
CID 95344084
2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 95350038
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 56780552
1-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 95609700
2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
CID 22989639
2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 95354195
1-benzofuran-2-yl-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605865

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole (CID 95609732) is 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole is Cc1cc(C)n(C[C@@H]2CCCN2CCCc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
The InChIKey is KBKISAXORMRQAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-13-16(2)24(22-15)14-17-7-5-11-23(17)12-6-10-20-21-18-8-3-4-9-19(18)25-20/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole has a molecular weight of 338.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propyl]-1,3-benzoxazole is sourced from PubChem (CID 95609732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).