3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide

C29H37N5O3S — CID 135136451

IUPAC3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cn(C4CC4)nc3C(C)(C)C)C2)cc1
InChIInChI=1S/C29H37N5O3S/c1-29(2,3)27-26(19-34(32-27)22-12-13-22)25-18-33(17-24(25)21-8-6-5-7-9-21)28(35)31-16-20-10-14-23(15-11-20)38(36,37)30-4/h5-11,14-15,19,22,24-25,30H,12-13,16-18H2,1-4H3,(H,31,35)
InChIKeyMPRMAAUBXJRKQS-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.52
Rot. Bonds7

About 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide

3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 135136451) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID135136451
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cn(C4CC4)nc3C(C)(C)C)C2)cc1
InChIInChI=1S/C29H37N5O3S/c1-29(2,3)27-26(19-34(32-27)22-12-13-22)25-18-33(17-24(25)21-8-6-5-7-9-21)28(35)31-16-20-10-14-23(15-11-20)38(36,37)30-4/h5-11,14-15,19,22,24-25,30H,12-13,16-18H2,1-4H3,(H,31,35)
InChIKeyMPRMAAUBXJRKQS-UHFFFAOYSA-N
XLogP4.52
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-4-(6-cyclopropyl-2-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]pyrrolidine-1-carboxamide
CID 142378608
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 146430665
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136433
3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136409
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
4-[(benzylamino)methyl]-N-methylbenzenesulfonamide
CID 139319386
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]urea
CID 94183108

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide (CID 135136451) is 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cn(C4CC4)nc3C(C)(C)C)C2)cc1.
What is the InChIKey of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is MPRMAAUBXJRKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-29(2,3)27-26(19-34(32-27)22-12-13-22)25-18-33(17-24(25)21-8-6-5-7-9-21)28(35)31-16-20-10-14-23(15-11-20)38(36,37)30-4/h5-11,14-15,19,22,24-25,30H,12-13,16-18H2,1-4H3,(H,31,35).
What are the key properties of 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).