2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile

C14H15BrN4O2 — CID 139021072

IUPAC2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCc1[nH]ncc1Br
InChIInChI=1S/C14H15BrN4O2/c15-12-7-18-19-13(12)8-17-6-11(20)9-21-14-4-2-1-3-10(14)5-16/h1-4,7,11,17,20H,6,8-9H2,(H,18,19)
InChIKeyORAXZVQSPGFEKL-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.57
Rot. Bonds7

About 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile

2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 139021072) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID139021072
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCc1[nH]ncc1Br
InChIInChI=1S/C14H15BrN4O2/c15-12-7-18-19-13(12)8-17-6-11(20)9-21-14-4-2-1-3-10(14)5-16/h1-4,7,11,17,20H,6,8-9H2,(H,18,19)
InChIKeyORAXZVQSPGFEKL-UHFFFAOYSA-N
XLogP1.57
TPSA93.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
CID 106399300
2-[2-hydroxy-3-(1,2-oxazol-5-ylmethylamino)propoxy]benzonitrile
CID 106417937
2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
CID 82873099
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile (CID 139021072) is 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile is N#Cc1ccccc1OCC(O)CNCc1[nH]ncc1Br.
What is the InChIKey of 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ORAXZVQSPGFEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c15-12-7-18-19-13(12)8-17-6-11(20)9-21-14-4-2-1-3-10(14)5-16/h1-4,7,11,17,20H,6,8-9H2,(H,18,19).
What are the key properties of 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile?
2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 351.20 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 139021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).