N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide

C21H25N5O3 — CID 166408458

IUPACN-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N[C@H]2CC(=O)N(C)[C@@H]2c2c(C)nn(C)c2C)c1
InChIInChI=1S/C21H25N5O3/c1-6-17(27)22-15-9-7-8-14(10-15)21(29)23-16-11-18(28)25(4)20(16)19-12(2)24-26(5)13(19)3/h6-10,16,20H,1,11H2,2-5H3,(H,22,27)(H,23,29)/t16-,20-/m0/s1
InChIKeyFHSGDYURCXVLOD-JXFKEZNVSA-N
MW395.46 g/mol
LogP1.86
Rot. Bonds5

About N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide

N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide (PubChem CID 166408458) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
PubChem CID166408458
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N[C@H]2CC(=O)N(C)[C@@H]2c2c(C)nn(C)c2C)c1
InChIInChI=1S/C21H25N5O3/c1-6-17(27)22-15-9-7-8-14(10-15)21(29)23-16-11-18(28)25(4)20(16)19-12(2)24-26(5)13(19)3/h6-10,16,20H,1,11H2,2-5H3,(H,22,27)(H,23,29)/t16-,20-/m0/s1
InChIKeyFHSGDYURCXVLOD-JXFKEZNVSA-N
XLogP1.86
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 129338216
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide
CID 166412228
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
CID 97244437
(4R,5S)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128971322
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
N-(4-acetamido-3-methylphenyl)-3-(prop-2-enoylamino)benzamide
CID 176973912
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 166416067

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide (CID 166408458) is N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)N[C@H]2CC(=O)N(C)[C@@H]2c2c(C)nn(C)c2C)c1.
What is the InChIKey of N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is FHSGDYURCXVLOD-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-6-17(27)22-15-9-7-8-14(10-15)21(29)23-16-11-18(28)25(4)20(16)19-12(2)24-26(5)13(19)3/h6-10,16,20H,1,11H2,2-5H3,(H,22,27)(H,23,29)/t16-,20-/m0/s1.
What are the key properties of N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 395.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166408458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).