3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide

C30H40N4O3S — CID 146430665

IUPAC3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C(C)(C)C)nn3C(C)C)C2)cc1
InChIInChI=1S/C30H40N4O3S/c1-7-38(36,37)24-15-13-22(14-16-24)18-31-29(35)33-19-25(23-11-9-8-10-12-23)26(20-33)27-17-28(30(4,5)6)32-34(27)21(2)3/h8-17,21,25-26H,7,18-20H2,1-6H3,(H,31,35)
InChIKeyZGCXFZCWVLWJDD-UHFFFAOYSA-N
MW536.74 g/mol
LogP5.65
Rot. Bonds7

About 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide

3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 146430665) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
PubChem CID146430665
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C(C)(C)C)nn3C(C)C)C2)cc1
InChIInChI=1S/C30H40N4O3S/c1-7-38(36,37)24-15-13-22(14-16-24)18-31-29(35)33-19-25(23-11-9-8-10-12-23)26(20-33)27-17-28(30(4,5)6)32-34(27)21(2)3/h8-17,21,25-26H,7,18-20H2,1-6H3,(H,31,35)
InChIKeyZGCXFZCWVLWJDD-UHFFFAOYSA-N
XLogP5.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136409
1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 157177926
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136433
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136451
3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136661
1-[3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 162247767
3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 157411200
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
2-[1-[(4-ethylphenyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106900508
(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
CID 153313938
N-[(4-ethylsulfonylphenyl)methyl]-4-[1-[(2S,3R)-4-oxo-2-phenyl-3-propan-2-ylcyclopentyl]ethyl]benzamide
CID 163629014

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide (CID 146430665) is 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3cc(C(C)(C)C)nn3C(C)C)C2)cc1.
What is the InChIKey of 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
The InChIKey is ZGCXFZCWVLWJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-7-38(36,37)24-15-13-22(14-16-24)18-31-29(35)33-19-25(23-11-9-8-10-12-23)26(20-33)27-17-28(30(4,5)6)32-34(27)21(2)3/h8-17,21,25-26H,7,18-20H2,1-6H3,(H,31,35).
What are the key properties of 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide?
3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 146430665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).