1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine

C21H22N6O — CID 56903088

IUPAC1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine
SMILESCOc1cccc(-n2cc(CN(C)Cc3cn(-c4ccccc4)nn3)cn2)c1
InChIInChI=1S/C21H22N6O/c1-25(15-18-16-27(24-23-18)19-7-4-3-5-8-19)13-17-12-22-26(14-17)20-9-6-10-21(11-20)28-2/h3-12,14,16H,13,15H2,1-2H3
InChIKeyFRCQZPXVXBPEDG-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.09
Rot. Bonds7

About 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine

1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine (PubChem CID 56903088) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine
PubChem CID56903088
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine
SMILESCOc1cccc(-n2cc(CN(C)Cc3cn(-c4ccccc4)nn3)cn2)c1
InChIInChI=1S/C21H22N6O/c1-25(15-18-16-27(24-23-18)19-7-4-3-5-8-19)13-17-12-22-26(14-17)20-9-6-10-21(11-20)28-2/h3-12,14,16H,13,15H2,1-2H3
InChIKeyFRCQZPXVXBPEDG-UHFFFAOYSA-N
XLogP3.09
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine (CID 56903088) is 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine is COc1cccc(-n2cc(CN(C)Cc3cn(-c4ccccc4)nn3)cn2)c1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine?
The InChIKey is FRCQZPXVXBPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-25(15-18-16-27(24-23-18)19-7-4-3-5-8-19)13-17-12-22-26(14-17)20-9-6-10-21(11-20)28-2/h3-12,14,16H,13,15H2,1-2H3.
What are the key properties of 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine?
1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine has a molecular weight of 374.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(1-phenyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 56903088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).