1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

C21H22N6O — CID 42392411

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccccn4)no3)c2)n1
InChIInChI=1S/C21H22N6O/c1-15-11-16(2)27(24-15)18-8-6-7-17(12-18)13-26(3)14-20-23-21(25-28-20)19-9-4-5-10-22-19/h4-12H,13-14H2,1-3H3
InChIKeyCKONLEMTPGSVOP-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.57
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine (PubChem CID 42392411) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
PubChem CID42392411
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccccn4)no3)c2)n1
InChIInChI=1S/C21H22N6O/c1-15-11-16(2)27(24-15)18-8-6-7-17(12-18)13-26(3)14-20-23-21(25-28-20)19-9-4-5-10-22-19/h4-12H,13-14H2,1-3H3
InChIKeyCKONLEMTPGSVOP-UHFFFAOYSA-N
XLogP3.57
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine (CID 42392411) is 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine is Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccccn4)no3)c2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The InChIKey is CKONLEMTPGSVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-15-11-16(2)27(24-15)18-8-6-7-17(12-18)13-26(3)14-20-23-21(25-28-20)19-9-4-5-10-22-19/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine has a molecular weight of 374.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 42392411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).