ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

C30H38FN3O6S — CID 18944009

IUPACethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C30H38FN3O6S/c1-7-15-34-25(27(29(35)39-8-2)28(32-34)20(5)6)17-21-13-14-22(24(31)16-21)23-11-9-10-12-26(23)41(37,38)33-30(36)40-18-19(3)4/h9-14,16,19-20H,7-8,15,17-18H2,1-6H3,(H,33,36)
InChIKeyFXUSYSYWJIKCPE-UHFFFAOYSA-N
MW587.71 g/mol
LogP6.06
Rot. Bonds12

About ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944009) has the molecular formula C30H38FN3O6S and a molecular weight of 587.71 g/mol. Its IUPAC name is ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944009
Molecular FormulaC30H38FN3O6S
Molecular Weight587.71 g/mol
Exact Mass587.25
IUPAC Nameethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C30H38FN3O6S/c1-7-15-34-25(27(29(35)39-8-2)28(32-34)20(5)6)17-21-13-14-22(24(31)16-21)23-11-9-10-12-26(23)41(37,38)33-30(36)40-18-19(3)4/h9-14,16,19-20H,7-8,15,17-18H2,1-6H3,(H,33,36)
InChIKeyFXUSYSYWJIKCPE-UHFFFAOYSA-N
XLogP6.06
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate with MolForge

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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
1-Butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10649817
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
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-(Dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 4795516
Ethyl 3-propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10768727
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944004
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944009) is ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is CCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1.
What is the InChIKey of ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is FXUSYSYWJIKCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O6S/c1-7-15-34-25(27(29(35)39-8-2)28(32-34)20(5)6)17-21-13-14-22(24(31)16-21)23-11-9-10-12-26(23)41(37,38)33-30(36)40-18-19(3)4/h9-14,16,19-20H,7-8,15,17-18H2,1-6H3,(H,33,36).
What are the key properties of ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).