5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H28N6O2 — CID 56716905

IUPAC5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CCC(N(C)Cc1nncn1C(C)C)C2
InChIInChI=1S/C18H28N6O2/c1-5-8-24-15-7-6-13(9-14(15)17(21-24)18(25)26)22(4)10-16-20-19-11-23(16)12(2)3/h11-13H,5-10H2,1-4H3,(H,25,26)
InChIKeyIFYWUGNZIWJHHK-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.15
Rot. Bonds7

About 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56716905) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56716905
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CCC(N(C)Cc1nncn1C(C)C)C2
InChIInChI=1S/C18H28N6O2/c1-5-8-24-15-7-6-13(9-14(15)17(21-24)18(25)26)22(4)10-16-20-19-11-23(16)12(2)3/h11-13H,5-10H2,1-4H3,(H,25,26)
InChIKeyIFYWUGNZIWJHHK-UHFFFAOYSA-N
XLogP2.15
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56716905) is 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1nc(C(=O)O)c2c1CCC(N(C)Cc1nncn1C(C)C)C2.
What is the InChIKey of 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is IFYWUGNZIWJHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-8-24-15-7-6-13(9-14(15)17(21-24)18(25)26)22(4)10-16-20-19-11-23(16)12(2)3/h11-13H,5-10H2,1-4H3,(H,25,26).
What are the key properties of 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56716905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).