3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile

C13H13N3O2 — CID 171901720

IUPAC3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
SMILESN#CCC(O)C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H13N3O2/c14-7-6-11(17)13(18)10-8-15-16-12(10)9-4-2-1-3-5-9/h1-5,8,11,13,17-18H,6H2,(H,15,16)
InChIKeyRLYJRSXJIWDEFX-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.38
Rot. Bonds4

About 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile

3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile (PubChem CID 171901720) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
PubChem CID171901720
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
SMILESN#CCC(O)C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H13N3O2/c14-7-6-11(17)13(18)10-8-15-16-12(10)9-4-2-1-3-5-9/h1-5,8,11,13,17-18H,6H2,(H,15,16)
InChIKeyRLYJRSXJIWDEFX-UHFFFAOYSA-N
XLogP1.38
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
CID 171878430
1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
CID 171873055
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
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
CID 171871621
3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
CID 171901126
3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile
CID 121212690
2-(5-bromo-2-pyridinyl)-1-(5-phenyl-1H-pyrazol-4-yl)ethanol
CID 104802318
3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 171900355
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile (CID 171901720) is 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile is N#CCC(O)C(O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile?
The InChIKey is RLYJRSXJIWDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-7-6-11(17)13(18)10-8-15-16-12(10)9-4-2-1-3-5-9/h1-5,8,11,13,17-18H,6H2,(H,15,16).
What are the key properties of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile?
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile has a molecular weight of 243.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile is sourced from PubChem (CID 171901720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).