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

C18H25N5O3S — CID 120928327

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H25N5O3S/c1-3-8-27(25,26)22-15-6-4-14(5-7-15)21-18(24)17-11-19-10-16(17)13-9-20-23(2)12-13/h4-7,9,12,16-17,19,22H,3,8,10-11H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyNAHPKHFBRAQPMX-SJORKVTESA-N
MW391.50 g/mol
LogP1.51
Rot. Bonds7

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide (PubChem CID 120928327) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
PubChem CID120928327
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H25N5O3S/c1-3-8-27(25,26)22-15-6-4-14(5-7-15)21-18(24)17-11-19-10-16(17)13-9-20-23(2)12-13/h4-7,9,12,16-17,19,22H,3,8,10-11H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyNAHPKHFBRAQPMX-SJORKVTESA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936405
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-propylindol-6-yl)pyrrolidine-3-carboxamide
CID 120934285
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 120924661

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide (CID 120928327) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide is CCCS(=O)(=O)Nc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is NAHPKHFBRAQPMX-SJORKVTESA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-8-27(25,26)22-15-6-4-14(5-7-15)21-18(24)17-11-19-10-16(17)13-9-20-23(2)12-13/h4-7,9,12,16-17,19,22H,3,8,10-11H2,1-2H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120928327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).