[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

C20H28N4OS — CID 45164738

IUPAC[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1cccs1)C2
InChIInChI=1S/C20H28N4OS/c1-2-24-18-8-7-15(21-10-9-16-6-5-13-26-16)14-17(18)19(22-24)20(25)23-11-3-4-12-23/h5-6,13,15,21H,2-4,7-12,14H2,1H3
InChIKeyWYJYWJKFOLYLCP-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.89
Rot. Bonds6

About [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45164738) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID45164738
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1cccs1)C2
InChIInChI=1S/C20H28N4OS/c1-2-24-18-8-7-15(21-10-9-16-6-5-13-26-16)14-17(18)19(22-24)20(25)23-11-3-4-12-23/h5-6,13,15,21H,2-4,7-12,14H2,1H3
InChIKeyWYJYWJKFOLYLCP-UHFFFAOYSA-N
XLogP2.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26142283
azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161970
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[1-ethyl-5-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45164597
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
morpholin-4-yl-[(5S)-1-propyl-5-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26231913
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
[(5S)-1-ethyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26227307
[1-ethyl-5-(furan-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164963
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
[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164183

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 45164738) is [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is CCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1cccs1)C2.
What is the InChIKey of [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WYJYWJKFOLYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-2-24-18-8-7-15(21-10-9-16-6-5-13-26-16)14-17(18)19(22-24)20(25)23-11-3-4-12-23/h5-6,13,15,21H,2-4,7-12,14H2,1H3.
What are the key properties of [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 372.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45164738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).