1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide

C24H23BrN6O — CID 46541313

IUPAC1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C24H23BrN6O/c1-16-21(15-26-31(16)20-11-9-18(25)10-12-20)24(32)27-19-7-5-6-17(14-19)23-29-28-22-8-3-2-4-13-30(22)23/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,27,32)
InChIKeyXOWFGPHEANCKMZ-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.18
Rot. Bonds4

About 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide

1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 46541313) has the molecular formula C24H23BrN6O and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
PubChem CID46541313
Molecular FormulaC24H23BrN6O
Molecular Weight491.39 g/mol
Exact Mass490.11
IUPAC Name1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C24H23BrN6O/c1-16-21(15-26-31(16)20-11-9-18(25)10-12-20)24(32)27-19-7-5-6-17(14-19)23-29-28-22-8-3-2-4-13-30(22)23/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,27,32)
InChIKeyXOWFGPHEANCKMZ-UHFFFAOYSA-N
XLogP5.18
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide (CID 46541313) is 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is XOWFGPHEANCKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O/c1-16-21(15-26-31(16)20-11-9-18(25)10-12-20)24(32)27-19-7-5-6-17(14-19)23-29-28-22-8-3-2-4-13-30(22)23/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,27,32).
What are the key properties of 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46541313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).