(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine

C16H18ClN5O — CID 95346073

IUPAC(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
SMILESCc1cnn(CCN[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C16H18ClN5O/c1-11-9-19-22(10-11)7-6-18-12(2)15-20-21-16(23-15)13-4-3-5-14(17)8-13/h3-5,8-10,12,18H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyMAYRXKACCMNLRR-LBPRGKRZSA-N
MW331.81 g/mol
LogP3.25
Rot. Bonds6

About (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine

(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine (PubChem CID 95346073) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
PubChem CID95346073
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
SMILESCc1cnn(CCN[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C16H18ClN5O/c1-11-9-19-22(10-11)7-6-18-12(2)15-20-21-16(23-15)13-4-3-5-14(17)8-13/h3-5,8-10,12,18H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyMAYRXKACCMNLRR-LBPRGKRZSA-N
XLogP3.25
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-5-(1-ethylpyrazol-4-yl)-1,3,4-oxadiazole
CID 4776587
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
CID 8641751
1-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 63195183
N-[1-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62162718
1-(2,5-dimethylfuran-3-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 113429021
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 8869846
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 110652267
2-(3-chlorophenyl)-5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40815082
3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 55039801
1-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163232
(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 97073564
1-(4-bromothiophen-2-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 107167550

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine (CID 95346073) is (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine is Cc1cnn(CCN[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
The InChIKey is MAYRXKACCMNLRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-11-9-19-22(10-11)7-6-18-12(2)15-20-21-16(23-15)13-4-3-5-14(17)8-13/h3-5,8-10,12,18H,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine has a molecular weight of 331.81 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine is sourced from PubChem (CID 95346073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).