4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

C12H11N5O3 — CID 136889011

IUPAC4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNc1cnn(Cc2nc(-c3ccc(O)c(O)c3)no2)c1
InChIInChI=1S/C12H11N5O3/c13-8-4-14-17(5-8)6-11-15-12(16-20-11)7-1-2-9(18)10(19)3-7/h1-5,18-19H,6,13H2
InChIKeyPXEJTDBPIVRCCX-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.97
Rot. Bonds3

About 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136889011) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136889011
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNc1cnn(Cc2nc(-c3ccc(O)c(O)c3)no2)c1
InChIInChI=1S/C12H11N5O3/c13-8-4-14-17(5-8)6-11-15-12(16-20-11)7-1-2-9(18)10(19)3-7/h1-5,18-19H,6,13H2
InChIKeyPXEJTDBPIVRCCX-UHFFFAOYSA-N
XLogP0.97
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-amine
CID 61284572
1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 55103645
3-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzenesulfonamide
CID 167889181
1-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 107280048
4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889527
1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 62329913
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573
1-[[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 62552548
1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 62717203
1-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 63085525
1-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 65130997
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 19658032

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136889011) is 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is Nc1cnn(Cc2nc(-c3ccc(O)c(O)c3)no2)c1.
What is the InChIKey of 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is PXEJTDBPIVRCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c13-8-4-14-17(5-8)6-11-15-12(16-20-11)7-1-2-9(18)10(19)3-7/h1-5,18-19H,6,13H2.
What are the key properties of 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 273.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136889011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).