[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite

C20H20ClN5O2S — CID 156713976

IUPAC[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite
SMILESCn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(SCl)CC1)CC2
InChIInChI=1S/C20H20ClN5O2S/c1-25-17-15(6-9-26(19(17)28)12-20(29-21)7-8-20)16(24-25)18(27)23-11-14-4-2-13(10-22)3-5-14/h2-5H,6-9,11-12H2,1H3,(H,23,27)
InChIKeyIDBKGZRTJRIPKO-UHFFFAOYSA-N
MW429.93 g/mol
LogP2.64
Rot. Bonds6

About [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite

[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite (PubChem CID 156713976) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite.

Molecular Properties

Compound Name[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite
PubChem CID156713976
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite
SMILESCn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(SCl)CC1)CC2
InChIInChI=1S/C20H20ClN5O2S/c1-25-17-15(6-9-26(19(17)28)12-20(29-21)7-8-20)16(24-25)18(27)23-11-14-4-2-13(10-22)3-5-14/h2-5H,6-9,11-12H2,1H3,(H,23,27)
InChIKeyIDBKGZRTJRIPKO-UHFFFAOYSA-N
XLogP2.64
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-cyanophenyl)methyl]-6-[[1-[3-(hydroxymethyl)oxetan-3-yl]sulfinylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 156713946
N-[(4-cyanophenyl)methyl]-6-[[1-[1-(1-fluoropropoxy)-2-methylpropan-2-yl]sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 160520113
tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate
CID 166513952
tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
CID 166513943
N-[(4-cyanophenyl)methyl]-6-[[1-[1-(3-fluoroazetidin-1-yl)-2-methylpropan-2-yl]sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-1-oxopropan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 159216673
4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-6-[[1-(1-hydroxy-3-methoxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;6-[[1-(1-hydroxy-3-methoxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methyl 6-[[1-(1-hydroxy-3-methoxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;hydrochloride
CID 158262825
4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 158893252
N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate
CID 158140762
6-[[1-(4-amino-3-hydroxy-2,4-dimethylpentan-2-yl)sulfonylcyclopropyl]methyl]-N-[(4-cyanophenyl)-phenylmethyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175254486
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
N-[(4-cyanophenyl)methyl]-9-methyl-2-[(1-methylsulfonylcyclopropyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 146441876
4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile
CID 156678603

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite?
The IUPAC name of [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite (CID 156713976) is [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite.
What is the SMILES notation for [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite?
The canonical SMILES for [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite is Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(SCl)CC1)CC2.
What is the InChIKey of [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite?
The InChIKey is IDBKGZRTJRIPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-25-17-15(6-9-26(19(17)28)12-20(29-21)7-8-20)16(24-25)18(27)23-11-14-4-2-13(10-22)3-5-14/h2-5H,6-9,11-12H2,1H3,(H,23,27).
What are the key properties of [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite?
[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite has a molecular weight of 429.93 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite is sourced from PubChem (CID 156713976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).