1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid

C27H33N3O6S — CID 10649817

IUPAC1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIInChI=1S/C27H33N3O6S/c1-5-6-15-30-23(25(26(31)32)19(4)28-30)16-20-11-13-21(14-12-20)22-9-7-8-10-24(22)37(34,35)29-27(33)36-17-18(2)3/h7-14,18H,5-6,15-17H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyDXIQHGDRIGAWMT-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.02
Rot. Bonds11

About 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid

1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10649817) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10649817
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIInChI=1S/C27H33N3O6S/c1-5-6-15-30-23(25(26(31)32)19(4)28-30)16-20-11-13-21(14-12-20)22-9-7-8-10-24(22)37(34,35)29-27(33)36-17-18(2)3/h7-14,18H,5-6,15-17H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyDXIQHGDRIGAWMT-UHFFFAOYSA-N
XLogP5.02
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxylic acid
CID 10530556
5-[[4-[2-(Benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid
CID 10697537
1-Butyl-3-methyl-5-[[2'-(tert-butoxycarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-4-carboxylic acid
CID 11800280
3-Propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10529671
5-[[4-[2-(Butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-1-butylpyrazole-4-carboxylic acid
CID 76312822
1-Butyl-3-methyl-5-[[4-[2-(phenylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 76320044
3-Cyclopropyl-5-[[4-[2-(phenylsulfamoyl)phenyl]phenyl]methyl]-1-propylpyrazole-4-carboxylic acid
CID 76327282
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944004
Ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944009
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944012
Ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944018
(2-Benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944020

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10649817) is 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1.
What is the InChIKey of 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is DXIQHGDRIGAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-5-6-15-30-23(25(26(31)32)19(4)28-30)16-20-11-13-21(14-12-20)22-9-7-8-10-24(22)37(34,35)29-27(33)36-17-18(2)3/h7-14,18H,5-6,15-17H2,1-4H3,(H,29,33)(H,31,32).
What are the key properties of 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 527.64 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10649817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).