1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole

C31H35N13O3 — CID 159417022

IUPAC1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole
SMILESC1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccncc1.c1cncnc1.c1cnoc1.c1cocn1.c1ncon1
InChIInChI=1S/C5H5N.C4H4N2.2C4H5N.2C3H4N2.2C3H3NO.C2H2N2O/c1-2-4-6-5-3-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;1-4H;1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;2*1-3H;1-2H
InChIKeyLPHBTUKCEWQNMT-UHFFFAOYSA-N
MW637.71 g/mol
LogP5.99
Rot. Bonds

About 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole

1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole (PubChem CID 159417022) has the molecular formula C31H35N13O3 and a molecular weight of 637.71 g/mol. Its IUPAC name is 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole.

Molecular Properties

Compound Name1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole
PubChem CID159417022
Molecular FormulaC31H35N13O3
Molecular Weight637.71 g/mol
Exact Mass637.30
IUPAC Name1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole
SMILESC1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccncc1.c1cncnc1.c1cnoc1.c1cocn1.c1ncon1
InChIInChI=1S/C5H5N.C4H4N2.2C4H5N.2C3H4N2.2C3H3NO.C2H2N2O/c1-2-4-6-5-3-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;1-4H;1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;2*1-3H;1-2H
InChIKeyLPHBTUKCEWQNMT-UHFFFAOYSA-N
XLogP5.99
TPSA203.81 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-triazole
CID 157705834
1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole
CID 157954086
Benzene;nonakis(2,2-dimethylpropane);ethane;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3,5-triazine
CID 158290483
1,2-Oxazole;1,3-oxazole;pyridine;pyrimidine
CID 158432652
3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole
CID 158538637
1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole
CID 160588220
1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole
CID 161674166
4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine
CID 165053975
4H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine
CID 165059123

Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole?
The IUPAC name of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole (CID 159417022) is 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole.
What is the SMILES notation for 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole?
The canonical SMILES for 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole is C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccncc1.c1cncnc1.c1cnoc1.c1cocn1.c1ncon1.
What is the InChIKey of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole?
The InChIKey is LPHBTUKCEWQNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H4N2.2C4H5N.2C3H4N2.2C3H3NO.C2H2N2O/c1-2-4-6-5-3-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;1-4H;1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;2*1-3H;1-2H.
What are the key properties of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole?
1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole has a molecular weight of 637.71 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole is sourced from PubChem (CID 159417022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).