3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C14H17Cl2N3O — CID 120841337

IUPAC3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc(Cc2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C14H16ClN3O.ClH/c15-12-3-1-10(2-4-12)7-13-17-14(19-18-13)8-11-5-6-16-9-11;/h1-4,11,16H,5-9H2;1H
InChIKeyPVOWOPMAXAYQAH-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.89
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120841337) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120841337
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc(Cc2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C14H16ClN3O.ClH/c15-12-3-1-10(2-4-12)7-13-17-14(19-18-13)8-11-5-6-16-9-11;/h1-4,11,16H,5-9H2;1H
InChIKeyPVOWOPMAXAYQAH-UHFFFAOYSA-N
XLogP2.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948432
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020
3-benzyl-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62688942
4-[[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 64611456
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
3-[(4-fluorophenyl)methyl]-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62216870
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 55200861
1-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 68965783
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66039444
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 55203154
3-[(3-chlorophenyl)methyl]-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62216700

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 120841337) is 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is Cl.Clc1ccc(Cc2noc(CC3CCNC3)n2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is PVOWOPMAXAYQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.ClH/c15-12-3-1-10(2-4-12)7-13-17-14(19-18-13)8-11-5-6-16-9-11;/h1-4,11,16H,5-9H2;1H.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 314.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120841337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).