(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C16H24N6O2 — CID 95197924

IUPAC(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1cnnc1CN[C@H]1CCc2c(c(C(=O)O)nn2CC)C1
InChIInChI=1S/C16H24N6O2/c1-3-7-21-10-18-19-14(21)9-17-11-5-6-13-12(8-11)15(16(23)24)20-22(13)4-2/h10-11,17H,3-9H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyCIRZUBMPRSKVLN-NSHDSACASA-N
MW332.41 g/mol
LogP1.25
Rot. Bonds7

About (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95197924) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95197924
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1cnnc1CN[C@H]1CCc2c(c(C(=O)O)nn2CC)C1
InChIInChI=1S/C16H24N6O2/c1-3-7-21-10-18-19-14(21)9-17-11-5-6-13-12(8-11)15(16(23)24)20-22(13)4-2/h10-11,17H,3-9H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyCIRZUBMPRSKVLN-NSHDSACASA-N
XLogP1.25
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
(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
5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56721080
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
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
1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56721253
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95197924) is (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1cnnc1CN[C@H]1CCc2c(c(C(=O)O)nn2CC)C1.
What is the InChIKey of (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is CIRZUBMPRSKVLN-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N6O2/c1-3-7-21-10-18-19-14(21)9-17-11-5-6-13-12(8-11)15(16(23)24)20-22(13)4-2/h10-11,17H,3-9H2,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 332.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95197924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).