N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C18H19N7O — CID 176501771

IUPACN-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCOc1cccc(-n2cc(CNc3c(C)c(C)nn4cnnc34)cn2)c1
InChIInChI=1S/C18H19N7O/c1-12-13(2)23-25-11-20-22-18(25)17(12)19-8-14-9-21-24(10-14)15-5-4-6-16(7-15)26-3/h4-7,9-11,19H,8H2,1-3H3
InChIKeyMRIYDGNHVNYWGH-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.55
Rot. Bonds5

About N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 176501771) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID176501771
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC NameN-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCOc1cccc(-n2cc(CNc3c(C)c(C)nn4cnnc34)cn2)c1
InChIInChI=1S/C18H19N7O/c1-12-13(2)23-25-11-20-22-18(25)17(12)19-8-14-9-21-24(10-14)15-5-4-6-16(7-15)26-3/h4-7,9-11,19H,8H2,1-3H3
InChIKeyMRIYDGNHVNYWGH-UHFFFAOYSA-N
XLogP2.55
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 176501771) is N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is COc1cccc(-n2cc(CNc3c(C)c(C)nn4cnnc34)cn2)c1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is MRIYDGNHVNYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-12-13(2)23-25-11-20-22-18(25)17(12)19-8-14-9-21-24(10-14)15-5-4-6-16(7-15)26-3/h4-7,9-11,19H,8H2,1-3H3.
What are the key properties of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 349.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-6,7-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 176501771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).