1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide

C25H36N6O6S — CID 67128534

IUPAC1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)NC(=O)CC2CCCN2C)cc1C(=O)Nc1c(CCC)nn(C)c1C(N)=O
InChIInChI=1S/C25H36N6O6S/c1-5-8-19-22(23(24(26)33)31(4)28-19)27-25(34)18-15-17(10-11-20(18)37-13-6-2)38(35,36)29-21(32)14-16-9-7-12-30(16)3/h10-11,15-16H,5-9,12-14H2,1-4H3,(H2,26,33)(H,27,34)(H,29,32)
InChIKeyIBKFYFYZDGPZAS-UHFFFAOYSA-N
MW548.67 g/mol
LogP1.80
Rot. Bonds12

About 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide

1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide (PubChem CID 67128534) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
PubChem CID67128534
Molecular FormulaC25H36N6O6S
Molecular Weight548.67 g/mol
Exact Mass548.24
IUPAC Name1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)NC(=O)CC2CCCN2C)cc1C(=O)Nc1c(CCC)nn(C)c1C(N)=O
InChIInChI=1S/C25H36N6O6S/c1-5-8-19-22(23(24(26)33)31(4)28-19)27-25(34)18-15-17(10-11-20(18)37-13-6-2)38(35,36)29-21(32)14-16-9-7-12-30(16)3/h10-11,15-16H,5-9,12-14H2,1-4H3,(H2,26,33)(H,27,34)(H,29,32)
InChIKeyIBKFYFYZDGPZAS-UHFFFAOYSA-N
XLogP1.80
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085
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-hydroxypropyl)-1-methyl-4-[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxyphenyl]pyrazole-5-carboxamide
CID 143738394
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
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
CID 135385645
4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide
CID 68520196
1-methyl-4-[(4-nitrobenzoyl)amino]-3-propylpyrazole-5-carboxamide
CID 11695639
4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 91459718
5-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-2-methoxybenzamide
CID 146024625
4-[(2-butoxy-5-methylsulfonylbenzoyl)amino]-5-ethyl-1-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 23503189
2-propoxy-5-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 171134294
5-[[3-(methoxymethyl)phenyl]sulfamoyl]-2-propoxybenzamide
CID 171134322

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide (CID 67128534) is 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide is CCCOc1ccc(S(=O)(=O)NC(=O)CC2CCCN2C)cc1C(=O)Nc1c(CCC)nn(C)c1C(N)=O.
What is the InChIKey of 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide?
The InChIKey is IBKFYFYZDGPZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-5-8-19-22(23(24(26)33)31(4)28-19)27-25(34)18-15-17(10-11-20(18)37-13-6-2)38(35,36)29-21(32)14-16-9-7-12-30(16)3/h10-11,15-16H,5-9,12-14H2,1-4H3,(H2,26,33)(H,27,34)(H,29,32).
What are the key properties of 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide?
1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 1.80, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 67128534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).