1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one

C25H30N6O3S — CID 158477058

IUPAC1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES[C-]#[N+]CC1(n2nc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c3c(=O)[nH]ccc32)CCCCC1
InChIInChI=1S/C25H30N6O3S/c1-26-18-25(13-4-2-5-14-25)31-21-12-15-27-24(32)22(21)23(29-31)28-19-8-10-20(11-9-19)35(33,34)30-16-6-3-7-17-30/h8-12,15H,2-7,13-14,16-18H2,(H,27,32)(H,28,29)
InChIKeyHHBPDBZFWHZBHC-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.22
Rot. Bonds6

About 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one

1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 158477058) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID158477058
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES[C-]#[N+]CC1(n2nc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c3c(=O)[nH]ccc32)CCCCC1
InChIInChI=1S/C25H30N6O3S/c1-26-18-25(13-4-2-5-14-25)31-21-12-15-27-24(32)22(21)23(29-31)28-19-8-10-20(11-9-19)35(33,34)30-16-6-3-7-17-30/h8-12,15H,2-7,13-14,16-18H2,(H,27,32)(H,28,29)
InChIKeyHHBPDBZFWHZBHC-UHFFFAOYSA-N
XLogP4.22
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950578
2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
CID 136950612
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639205
tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 136950666
2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169280
ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
CID 144713387
[(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137091316
2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136950441
tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate
CID 137310247
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996

Frequently Asked Questions

What is the IUPAC name of 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 158477058) is 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one is [C-]#[N+]CC1(n2nc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c3c(=O)[nH]ccc32)CCCCC1.
What is the InChIKey of 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is HHBPDBZFWHZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-26-18-25(13-4-2-5-14-25)31-21-12-15-27-24(32)22(21)23(29-31)28-19-8-10-20(11-9-19)35(33,34)30-16-6-3-7-17-30/h8-12,15H,2-7,13-14,16-18H2,(H,27,32)(H,28,29).
What are the key properties of 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one?
1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 494.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isocyanomethyl)cyclohexyl]-3-(4-piperidin-1-ylsulfonylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 158477058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).