1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C17H25N5O2 — CID 56701037

IUPAC1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N(C)CCn1ccnc1C)C2
InChIInChI=1S/C17H25N5O2/c1-4-22-15-6-5-13(11-14(15)16(19-22)17(23)24)20(3)9-10-21-8-7-18-12(21)2/h7-8,13H,4-6,9-11H2,1-3H3,(H,23,24)
InChIKeyOTFMGDUTUZDFOY-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.60
Rot. Bonds6

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

1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56701037) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56701037
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N(C)CCn1ccnc1C)C2
InChIInChI=1S/C17H25N5O2/c1-4-22-15-6-5-13(11-14(15)16(19-22)17(23)24)20(3)9-10-21-8-7-18-12(21)2/h7-8,13H,4-6,9-11H2,1-3H3,(H,23,24)
InChIKeyOTFMGDUTUZDFOY-UHFFFAOYSA-N
XLogP1.60
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56701037) is 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(N(C)CCn1ccnc1C)C2.
What is the InChIKey of 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is OTFMGDUTUZDFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-22-15-6-5-13(11-14(15)16(19-22)17(23)24)20(3)9-10-21-8-7-18-12(21)2/h7-8,13H,4-6,9-11H2,1-3H3,(H,23,24).
What are the key properties of 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56701037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).