(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H25N5O3S — CID 120937469

IUPAC(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H25N5O3S/c1-3-22-27(25,26)15-6-4-13(5-7-15)8-20-18(24)17-11-19-10-16(17)14-9-21-23(2)12-14/h4-7,9,12,16-17,19,22H,3,8,10-11H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyVTEWAPJPMVKCLJ-SJORKVTESA-N
MW391.50 g/mol
LogP0.34
Rot. Bonds7

About (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120937469) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120937469
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H25N5O3S/c1-3-22-27(25,26)15-6-4-13(5-7-15)8-20-18(24)17-11-19-10-16(17)14-9-21-23(2)12-14/h4-7,9,12,16-17,19,22H,3,8,10-11H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyVTEWAPJPMVKCLJ-SJORKVTESA-N
XLogP0.34
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 120922967
(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922738
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924767
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928577
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120937469) is (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCNS(=O)(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is VTEWAPJPMVKCLJ-SJORKVTESA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-22-27(25,26)15-6-4-13(5-7-15)8-20-18(24)17-11-19-10-16(17)14-9-21-23(2)12-14/h4-7,9,12,16-17,19,22H,3,8,10-11H2,1-2H3,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120937469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).