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

C18H25N5O2 — CID 56721253

IUPAC1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(NCCNc1ncccc1C)C2
InChIInChI=1S/C18H25N5O2/c1-3-23-15-7-6-13(11-14(15)16(22-23)18(24)25)19-9-10-21-17-12(2)5-4-8-20-17/h4-5,8,13,19H,3,6-7,9-11H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyXDDULFIRPHDLLF-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.86
Rot. Bonds7

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

1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56721253) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56721253
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(NCCNc1ncccc1C)C2
InChIInChI=1S/C18H25N5O2/c1-3-23-15-7-6-13(11-14(15)16(22-23)18(24)25)19-9-10-21-17-12(2)5-4-8-20-17/h4-5,8,13,19H,3,6-7,9-11H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyXDDULFIRPHDLLF-UHFFFAOYSA-N
XLogP1.86
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95206034
1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56708427
1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56710092
(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95197924
1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56708644
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164738
[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26142283
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56721253) is 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(NCCNc1ncccc1C)C2.
What is the InChIKey of 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is XDDULFIRPHDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-23-15-7-6-13(11-14(15)16(22-23)18(24)25)19-9-10-21-17-12(2)5-4-8-20-17/h4-5,8,13,19H,3,6-7,9-11H2,1-2H3,(H,20,21)(H,24,25).
What are the key properties of 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56721253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).