(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide

C19H24N4O2 — CID 138019031

IUPAC(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
SMILESC=C(CNC(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1)c1ccccc1
InChIInChI=1S/C19H24N4O2/c1-14(15-6-4-3-5-7-15)8-20-19(25)23-11-17(13-24)18(12-23)16-9-21-22(2)10-16/h3-7,9-10,17-18,24H,1,8,11-13H2,2H3,(H,20,25)/t17-,18-/m0/s1
InChIKeyDXJPCDNRTGRWNP-ROUUACIJSA-N
MW340.43 g/mol
LogP1.85
Rot. Bonds5

About (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide

(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide (PubChem CID 138019031) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
PubChem CID138019031
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide
SMILESC=C(CNC(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1)c1ccccc1
InChIInChI=1S/C19H24N4O2/c1-14(15-6-4-3-5-7-15)8-20-19(25)23-11-17(13-24)18(12-23)16-9-21-22(2)10-16/h3-7,9-10,17-18,24H,1,8,11-13H2,2H3,(H,20,25)/t17-,18-/m0/s1
InChIKeyDXJPCDNRTGRWNP-ROUUACIJSA-N
XLogP1.85
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-indolizin-2-ylmethanone
CID 120581501
1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 100667115
2-(2,3-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581505
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 120581488
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 167928688
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
CID 138996790
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
CID 120762402
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 120581532
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol
CID 139019953
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042
[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004048

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide (CID 138019031) is (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide is C=C(CNC(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1)c1ccccc1.
What is the InChIKey of (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide?
The InChIKey is DXJPCDNRTGRWNP-ROUUACIJSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14(15-6-4-3-5-7-15)8-20-19(25)23-11-17(13-24)18(12-23)16-9-21-22(2)10-16/h3-7,9-10,17-18,24H,1,8,11-13H2,2H3,(H,20,25)/t17-,18-/m0/s1.
What are the key properties of (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide?
(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)-N-(2-phenylprop-2-enyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138019031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).