1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

C20H21ClN6 — CID 75413114

IUPAC1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESCc1ccc(C)c(-n2nc(C)c(CNCc3nnc4ccccn34)c2Cl)c1
InChIInChI=1S/C20H21ClN6/c1-13-7-8-14(2)17(10-13)27-20(21)16(15(3)25-27)11-22-12-19-24-23-18-6-4-5-9-26(18)19/h4-10,22H,11-12H2,1-3H3
InChIKeyYWCOAQAOXZEHMG-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.78
Rot. Bonds5

About 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (PubChem CID 75413114) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
PubChem CID75413114
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESCc1ccc(C)c(-n2nc(C)c(CNCc3nnc4ccccn34)c2Cl)c1
InChIInChI=1S/C20H21ClN6/c1-13-7-8-14(2)17(10-13)27-20(21)16(15(3)25-27)11-22-12-19-24-23-18-6-4-5-9-26(18)19/h4-10,22H,11-12H2,1-3H3
InChIKeyYWCOAQAOXZEHMG-UHFFFAOYSA-N
XLogP3.78
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (CID 75413114) is 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is Cc1ccc(C)c(-n2nc(C)c(CNCc3nnc4ccccn34)c2Cl)c1.
What is the InChIKey of 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The InChIKey is YWCOAQAOXZEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c1-13-7-8-14(2)17(10-13)27-20(21)16(15(3)25-27)11-22-12-19-24-23-18-6-4-5-9-26(18)19/h4-10,22H,11-12H2,1-3H3.
What are the key properties of 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine has a molecular weight of 380.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 75413114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).