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

C16H18N4O — CID 95343281

IUPAC2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
SMILESCc1cnn(C[C@@H]2CCCN2c2nc3ccccc3o2)c1
InChIInChI=1S/C16H18N4O/c1-12-9-17-19(10-12)11-13-5-4-8-20(13)16-18-14-6-2-3-7-15(14)21-16/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3/t13-/m0/s1
InChIKeyUQJWONPMFZALFI-ZDUSSCGKSA-N
MW282.35 g/mol
LogP3.00
Rot. Bonds3

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

2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole (PubChem CID 95343281) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
PubChem CID95343281
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
SMILESCc1cnn(C[C@@H]2CCCN2c2nc3ccccc3o2)c1
InChIInChI=1S/C16H18N4O/c1-12-9-17-19(10-12)11-13-5-4-8-20(13)16-18-14-6-2-3-7-15(14)21-16/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3/t13-/m0/s1
InChIKeyUQJWONPMFZALFI-ZDUSSCGKSA-N
XLogP3.00
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole (CID 95343281) is 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole is Cc1cnn(C[C@@H]2CCCN2c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
The InChIKey is UQJWONPMFZALFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-9-17-19(10-12)11-13-5-4-8-20(13)16-18-14-6-2-3-7-15(14)21-16/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole?
2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole has a molecular weight of 282.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 95343281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).