3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile

C12H10ClN3O2 — CID 171871621

IUPAC3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O2/c13-8-3-1-7(2-4-8)11-9(6-15-16-11)12(18)10(17)5-14/h1-4,6,10,12,17-18H,(H,15,16)
InChIKeyVKZHLBKSUQMMRI-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.65
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile

3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile (PubChem CID 171871621) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
PubChem CID171871621
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O2/c13-8-3-1-7(2-4-8)11-9(6-15-16-11)12(18)10(17)5-14/h1-4,6,10,12,17-18H,(H,15,16)
InChIKeyVKZHLBKSUQMMRI-UHFFFAOYSA-N
XLogP1.65
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanamide
CID 171869553
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
2,3-dihydroxy-3-(5-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 170824711
3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol
CID 171861357
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
CID 171873055
2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile
CID 171870436
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
CID 171878430
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869707
4-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyridine
CID 160851614

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile (CID 171871621) is 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile?
The InChIKey is VKZHLBKSUQMMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-8-3-1-7(2-4-8)11-9(6-15-16-11)12(18)10(17)5-14/h1-4,6,10,12,17-18H,(H,15,16).
What are the key properties of 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile?
3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile has a molecular weight of 263.68 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).