3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole

C14H13ClN4O — CID 103095653

IUPAC3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C14H13ClN4O/c1-2-12(15)13-17-14(20-18-13)10-8-16-19(9-10)11-6-4-3-5-7-11/h3-9,12H,2H2,1H3
InChIKeyAVTDMFCPFHNPPQ-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.61
Rot. Bonds4

About 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole

3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole (PubChem CID 103095653) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole
PubChem CID103095653
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C14H13ClN4O/c1-2-12(15)13-17-14(20-18-13)10-8-16-19(9-10)11-6-4-3-5-7-11/h3-9,12H,2H2,1H3
InChIKeyAVTDMFCPFHNPPQ-UHFFFAOYSA-N
XLogP3.61
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379364
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 103095546
1-[5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862087
3-(1-chloropropyl)-5-(5-methylfuran-3-yl)-1,2,4-oxadiazole
CID 103095423
5-bromo-4-chloro-6-ethyl-2-(1-phenylpyrazol-4-yl)pyrimidine
CID 66312645
3-(1-chloropropyl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 103095669
3-(1-chloropropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 103095388
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095623
(1-phenylpyrazol-4-yl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559619
3-(1-chloropropyl)-5-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
CID 103095688

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole (CID 103095653) is 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole is CCC(Cl)c1noc(-c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is AVTDMFCPFHNPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-2-12(15)13-17-14(20-18-13)10-8-16-19(9-10)11-6-4-3-5-7-11/h3-9,12H,2H2,1H3.
What are the key properties of 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 288.74 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).