[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

C14H14ClN5O — CID 115288896

IUPAC[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)c2nc(Cc3ccccc3Cl)no2)cn1
InChIInChI=1S/C14H14ClN5O/c1-20-8-10(7-17-20)13(16)14-18-12(19-21-14)6-9-4-2-3-5-11(9)15/h2-5,7-8,13H,6,16H2,1H3
InChIKeyGRPPMUTUTKDQLF-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.10
Rot. Bonds4

About [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine

[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (PubChem CID 115288896) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
PubChem CID115288896
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)c2nc(Cc3ccccc3Cl)no2)cn1
InChIInChI=1S/C14H14ClN5O/c1-20-8-10(7-17-20)13(16)14-18-12(19-21-14)6-9-4-2-3-5-11(9)15/h2-5,7-8,13H,6,16H2,1H3
InChIKeyGRPPMUTUTKDQLF-UHFFFAOYSA-N
XLogP2.10
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288850
(1-methylpyrazol-4-yl)-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115288903
[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288886
[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 112754191
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105696
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615
4-[(1S)-1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]morpholine
CID 167878298
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 116808077
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 62854064
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 116704110

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine (CID 115288896) is [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is Cn1cc(C(N)c2nc(Cc3ccccc3Cl)no2)cn1.
What is the InChIKey of [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is GRPPMUTUTKDQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-20-8-10(7-17-20)13(16)14-18-12(19-21-14)6-9-4-2-3-5-11(9)15/h2-5,7-8,13H,6,16H2,1H3.
What are the key properties of [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine?
[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 303.75 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 115288896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).