3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol

C18H27N3O4S — CID 170623923

IUPAC3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol
SMILESCO.OC1CCC(c2cc(Nc3ccc4c(c3)CCCS4)n[nH]2)C1.OO
InChIInChI=1S/C17H21N3OS.CH4O.H2O2/c21-14-5-3-11(9-14)15-10-17(20-19-15)18-13-4-6-16-12(8-13)2-1-7-22-16;2*1-2/h4,6,8,10-11,14,21H,1-3,5,7,9H2,(H2,18,19,20);2H,1H3;1-2H
InChIKeyZDAKDHJXEBYBBB-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.45
Rot. Bonds3

About 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol

3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol (PubChem CID 170623923) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol
PubChem CID170623923
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol
SMILESCO.OC1CCC(c2cc(Nc3ccc4c(c3)CCCS4)n[nH]2)C1.OO
InChIInChI=1S/C17H21N3OS.CH4O.H2O2/c21-14-5-3-11(9-14)15-10-17(20-19-15)18-13-4-6-16-12(8-13)2-1-7-22-16;2*1-2/h4,6,8,10-11,14,21H,1-3,5,7,9H2,(H2,18,19,20);2H,1H3;1-2H
InChIKeyZDAKDHJXEBYBBB-UHFFFAOYSA-N
XLogP3.45
TPSA121.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol
CID 170623566
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-(2-methylpropyl)cyclobutyl]-1H-pyrazol-3-amine
CID 177150500
2,2-dioxo-N-[5-[(1S,3R)-3-(5-propan-2-yl-1,3-oxazol-2-yl)cyclopentyl]-1H-pyrazol-3-yl]-1,3-dihydro-2,1-benzothiazol-5-amine
CID 176949417
4-N-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1,4-diamine
CID 115149711
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076412
[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxypyrrolidine-1-carboxylate
CID 177305911
cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol
CID 176898690
[4-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623336
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 177076304
[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623800
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol?
The IUPAC name of 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol (CID 170623923) is 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol is CO.OC1CCC(c2cc(Nc3ccc4c(c3)CCCS4)n[nH]2)C1.OO.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol?
The InChIKey is ZDAKDHJXEBYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.CH4O.H2O2/c21-14-5-3-11(9-14)15-10-17(20-19-15)18-13-4-6-16-12(8-13)2-1-7-22-16;2*1-2/h4,6,8,10-11,14,21H,1-3,5,7,9H2,(H2,18,19,20);2H,1H3;1-2H.
What are the key properties of 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol?
3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol has a molecular weight of 381.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol is sourced from PubChem (CID 170623923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).