[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

C25H31N5OS — CID 45164786

IUPAC[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2
InChIInChI=1S/C25H31N5OS/c1-2-30-22-11-10-19(16-20(22)24(28-30)25(31)29-14-6-7-15-29)26-13-12-23-27-21(17-32-23)18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,2,6-7,10-16H2,1H3
InChIKeyMQYQVPMSXJOGNB-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.95
Rot. Bonds7

About [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45164786) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID45164786
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2
InChIInChI=1S/C25H31N5OS/c1-2-30-22-11-10-19(16-20(22)24(28-30)25(31)29-14-6-7-15-29)26-13-12-23-27-21(17-32-23)18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,2,6-7,10-16H2,1H3
InChIKeyMQYQVPMSXJOGNB-UHFFFAOYSA-N
XLogP3.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 45164786) is [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is CCn1nc(C(=O)N2CCCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2.
What is the InChIKey of [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MQYQVPMSXJOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-2-30-22-11-10-19(16-20(22)24(28-30)25(31)29-14-6-7-15-29)26-13-12-23-27-21(17-32-23)18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,2,6-7,10-16H2,1H3.
What are the key properties of [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 449.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45164786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).