N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H16BrN7O — CID 56536220

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)c(NC(=O)c2nc3nccc(C)n3n2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN7O/c1-10-8-9-20-18-21-15(24-26(10)18)17(27)22-16-14(11(2)23-25(16)3)12-4-6-13(19)7-5-12/h4-9H,1-3H3,(H,22,27)
InChIKeyILNZZULVNFBNTD-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.16
Rot. Bonds3

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 56536220) has the molecular formula C18H16BrN7O and a molecular weight of 426.28 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID56536220
Molecular FormulaC18H16BrN7O
Molecular Weight426.28 g/mol
Exact Mass425.06
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)c(NC(=O)c2nc3nccc(C)n3n2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN7O/c1-10-8-9-20-18-21-15(24-26(10)18)17(27)22-16-14(11(2)23-25(16)3)12-4-6-13(19)7-5-12/h4-9H,1-3H3,(H,22,27)
InChIKeyILNZZULVNFBNTD-UHFFFAOYSA-N
XLogP3.16
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 56536220) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)c(NC(=O)c2nc3nccc(C)n3n2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ILNZZULVNFBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7O/c1-10-8-9-20-18-21-15(24-26(10)18)17(27)22-16-14(11(2)23-25(16)3)12-4-6-13(19)7-5-12/h4-9H,1-3H3,(H,22,27).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 426.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 56536220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).