1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C18H22Cl3N5O — CID 120868191

IUPAC1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)n1.Cl
InChIInChI=1S/C18H21Cl2N5O.ClH/c1-10(21-4)7-17-22-18(26-24-17)9-14-11(2)23-25(12(14)3)16-6-5-13(19)8-15(16)20;/h5-6,8,10,21H,7,9H2,1-4H3;1H
InChIKeyNJQSZFPDUGMPFF-UHFFFAOYSA-N
MW430.77 g/mol
LogP4.34
Rot. Bonds6

About 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120868191) has the molecular formula C18H22Cl3N5O and a molecular weight of 430.77 g/mol. Its IUPAC name is 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120868191
Molecular FormulaC18H22Cl3N5O
Molecular Weight430.77 g/mol
Exact Mass429.09
IUPAC Name1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)n1.Cl
InChIInChI=1S/C18H21Cl2N5O.ClH/c1-10(21-4)7-17-22-18(26-24-17)9-14-11(2)23-25(12(14)3)16-6-5-13(19)8-15(16)20;/h5-6,8,10,21H,7,9H2,1-4H3;1H
InChIKeyNJQSZFPDUGMPFF-UHFFFAOYSA-N
XLogP4.34
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866815
1-[5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 167914466
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866771
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86998087
N-[(2S)-1-aminopropan-2-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 120506491
1-[5-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866966
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
N-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79220337
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865585

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120868191) is 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)n1.Cl.
What is the InChIKey of 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is NJQSZFPDUGMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O.ClH/c1-10(21-4)7-17-22-18(26-24-17)9-14-11(2)23-25(12(14)3)16-6-5-13(19)8-15(16)20;/h5-6,8,10,21H,7,9H2,1-4H3;1H.
What are the key properties of 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 430.77 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120868191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).