2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile

C18H19N3O3 — CID 45028824

IUPAC2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile
SMILESCc1nn(Cc2ccccc2)c(C)c1C1(O)C[C@H](CC#N)OC1=O
InChIInChI=1S/C18H19N3O3/c1-12-16(18(23)10-15(8-9-19)24-17(18)22)13(2)21(20-12)11-14-6-4-3-5-7-14/h3-7,15,23H,8,10-11H2,1-2H3/t15-,18?/m0/s1
InChIKeyISNAMJPFZXFQEW-BUSXIPJBSA-N
MW325.37 g/mol
LogP1.97
Rot. Bonds4

About 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile

2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile (PubChem CID 45028824) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile
PubChem CID45028824
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile
SMILESCc1nn(Cc2ccccc2)c(C)c1C1(O)C[C@H](CC#N)OC1=O
InChIInChI=1S/C18H19N3O3/c1-12-16(18(23)10-15(8-9-19)24-17(18)22)13(2)21(20-12)11-14-6-4-3-5-7-14/h3-7,15,23H,8,10-11H2,1-2H3/t15-,18?/m0/s1
InChIKeyISNAMJPFZXFQEW-BUSXIPJBSA-N
XLogP1.97
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile (CID 45028824) is 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile is Cc1nn(Cc2ccccc2)c(C)c1C1(O)C[C@H](CC#N)OC1=O.
What is the InChIKey of 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile?
The InChIKey is ISNAMJPFZXFQEW-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-16(18(23)10-15(8-9-19)24-17(18)22)13(2)21(20-12)11-14-6-4-3-5-7-14/h3-7,15,23H,8,10-11H2,1-2H3/t15-,18?/m0/s1.
What are the key properties of 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile?
2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-hydroxy-5-oxooxolan-2-yl]acetonitrile is sourced from PubChem (CID 45028824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).