4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C17H23N5O — CID 129005082

IUPAC4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c([C@H]2OCC[C@@H]2NCc2cc(C#N)n(C)c2C)cnn1C
InChIInChI=1S/C17H23N5O/c1-11-13(7-14(8-18)21(11)3)9-19-16-5-6-23-17(16)15-10-20-22(4)12(15)2/h7,10,16-17,19H,5-6,9H2,1-4H3/t16-,17+/m0/s1
InChIKeyFVYCGAQBBBVBLK-DLBZAZTESA-N
MW313.41 g/mol
LogP1.87
Rot. Bonds4

About 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 129005082) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID129005082
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c([C@H]2OCC[C@@H]2NCc2cc(C#N)n(C)c2C)cnn1C
InChIInChI=1S/C17H23N5O/c1-11-13(7-14(8-18)21(11)3)9-19-16-5-6-23-17(16)15-10-20-22(4)12(15)2/h7,10,16-17,19H,5-6,9H2,1-4H3/t16-,17+/m0/s1
InChIKeyFVYCGAQBBBVBLK-DLBZAZTESA-N
XLogP1.87
TPSA67.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 129005082) is 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c([C@H]2OCC[C@@H]2NCc2cc(C#N)n(C)c2C)cnn1C.
What is the InChIKey of 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is FVYCGAQBBBVBLK-DLBZAZTESA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-13(7-14(8-18)21(11)3)9-19-16-5-6-23-17(16)15-10-20-22(4)12(15)2/h7,10,16-17,19H,5-6,9H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 313.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 129005082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).