5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole

C6H5ClN4O — CID 137213742

IUPAC5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
SMILESClCc1nc(-c2cn[nH]c2)no1
InChIInChI=1S/C6H5ClN4O/c7-1-5-10-6(11-12-5)4-2-8-9-3-4/h2-3H,1H2,(H,8,9)
InChIKeyWGXXPOQZYPNRIX-UHFFFAOYSA-N
MW184.59 g/mol
LogP1.20
Rot. Bonds2

About 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole (PubChem CID 137213742) has the molecular formula C6H5ClN4O and a molecular weight of 184.59 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
PubChem CID137213742
Molecular FormulaC6H5ClN4O
Molecular Weight184.59 g/mol
Exact Mass184.02
IUPAC Name5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
SMILESClCc1nc(-c2cn[nH]c2)no1
InChIInChI=1S/C6H5ClN4O/c7-1-5-10-6(11-12-5)4-2-8-9-3-4/h2-3H,1H2,(H,8,9)
InChIKeyWGXXPOQZYPNRIX-UHFFFAOYSA-N
XLogP1.20
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.59
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
CID 54847456
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
CID 25219267
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 16779156
5-(chloromethyl)-3-(4,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazole
CID 130900426
5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636
5-(chloromethyl)-3-(1,3-dihydro-2-benzofuran-4-yl)-1,2,4-oxadiazole
CID 178101100
5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole
CID 91811897
2-[4-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 135577426
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
N-[3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 21358511

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole (CID 137213742) is 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole is ClCc1nc(-c2cn[nH]c2)no1.
What is the InChIKey of 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is WGXXPOQZYPNRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O/c7-1-5-10-6(11-12-5)4-2-8-9-3-4/h2-3H,1H2,(H,8,9).
What are the key properties of 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 184.59 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 137213742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).