2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile

C17H21N5O — CID 111469490

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCn1cc(CNc2ccc(N3CCC(O)CC3)c(C#N)c2)cn1
InChIInChI=1S/C17H21N5O/c1-21-12-13(11-20-21)10-19-15-2-3-17(14(8-15)9-18)22-6-4-16(23)5-7-22/h2-3,8,11-12,16,19,23H,4-7,10H2,1H3
InChIKeyVWAWAMUVPVPJCB-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.86
Rot. Bonds4

About 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 111469490) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID111469490
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCn1cc(CNc2ccc(N3CCC(O)CC3)c(C#N)c2)cn1
InChIInChI=1S/C17H21N5O/c1-21-12-13(11-20-21)10-19-15-2-3-17(14(8-15)9-18)22-6-4-16(23)5-7-22/h2-3,8,11-12,16,19,23H,4-7,10H2,1H3
InChIKeyVWAWAMUVPVPJCB-UHFFFAOYSA-N
XLogP1.86
TPSA77.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-cyanophenyl)methylamino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 111469495
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile
CID 107788176
2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile
CID 167911684
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 111485552
6-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-3-amine
CID 75355989
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133403463

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 111469490) is 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is Cn1cc(CNc2ccc(N3CCC(O)CC3)c(C#N)c2)cn1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is VWAWAMUVPVPJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-21-12-13(11-20-21)10-19-15-2-3-17(14(8-15)9-18)22-6-4-16(23)5-7-22/h2-3,8,11-12,16,19,23H,4-7,10H2,1H3.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 111469490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).