(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C15H24N4O3 — CID 95206034

IUPAC(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CC[C@@H](NCC(=O)NC(C)C)C2
InChIInChI=1S/C15H24N4O3/c1-4-19-12-6-5-10(16-8-13(20)17-9(2)3)7-11(12)14(18-19)15(21)22/h9-10,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)/t10-/m1/s1
InChIKeyBQOIAHKEIRUQHP-SNVBAGLBSA-N
MW308.38 g/mol
LogP0.57
Rot. Bonds6

About (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95206034) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95206034
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CC[C@@H](NCC(=O)NC(C)C)C2
InChIInChI=1S/C15H24N4O3/c1-4-19-12-6-5-10(16-8-13(20)17-9(2)3)7-11(12)14(18-19)15(21)22/h9-10,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)/t10-/m1/s1
InChIKeyBQOIAHKEIRUQHP-SNVBAGLBSA-N
XLogP0.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-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
(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-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
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-[(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
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
[5-(cyclopropylmethylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45163430

Frequently Asked Questions

What is the IUPAC name of (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95206034) is (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CC[C@@H](NCC(=O)NC(C)C)C2.
What is the InChIKey of (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is BQOIAHKEIRUQHP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-4-19-12-6-5-10(16-8-13(20)17-9(2)3)7-11(12)14(18-19)15(21)22/h9-10,16H,4-8H2,1-3H3,(H,17,20)(H,21,22)/t10-/m1/s1.
What are the key properties of (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95206034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).