3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide

C24H37N5O5S — CID 143738394

IUPAC3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1c(C(O)CC)nn(C)c1C(N)=O
InChIInChI=1S/C24H37N5O5S/c1-5-14-34-20-10-9-17(35(32,33)26-12-11-16-8-7-13-28(16)3)15-18(20)21-22(19(30)6-2)27-29(4)23(21)24(25)31/h9-10,15-16,19,26,30H,5-8,11-14H2,1-4H3,(H2,25,31)
InChIKeyDVYSPJMROXAPIU-UHFFFAOYSA-N
MW507.66 g/mol
LogP2.18
Rot. Bonds12

About 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide

3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide (PubChem CID 143738394) has the molecular formula C24H37N5O5S and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide
PubChem CID143738394
Molecular FormulaC24H37N5O5S
Molecular Weight507.66 g/mol
Exact Mass507.25
IUPAC Name3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1c(C(O)CC)nn(C)c1C(N)=O
InChIInChI=1S/C24H37N5O5S/c1-5-14-34-20-10-9-17(35(32,33)26-12-11-16-8-7-13-28(16)3)15-18(20)21-22(19(30)6-2)27-29(4)23(21)24(25)31/h9-10,15-16,19,26,30H,5-8,11-14H2,1-4H3,(H2,25,31)
InChIKeyDVYSPJMROXAPIU-UHFFFAOYSA-N
XLogP2.18
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine
CID 159196489
3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide
CID 125121555
1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
CID 67128534
N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
CID 158520740
N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
CID 158520784
4-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 3527050
bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 158520781
4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 59344869
N-[2-(1-methylpiperidin-2-yl)ethyl]naphthalene-2-sulfonamide
CID 22500529
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
3-amino-N-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzamide
CID 82999437
1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide (CID 143738394) is 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide is CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1c(C(O)CC)nn(C)c1C(N)=O.
What is the InChIKey of 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide?
The InChIKey is DVYSPJMROXAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5S/c1-5-14-34-20-10-9-17(35(32,33)26-12-11-16-8-7-13-28(16)3)15-18(20)21-22(19(30)6-2)27-29(4)23(21)24(25)31/h9-10,15-16,19,26,30H,5-8,11-14H2,1-4H3,(H2,25,31).
What are the key properties of 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide?
3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 2.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 143738394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).