N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide

C21H22ClN5O2 — CID 128966654

IUPACN-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCN1C(=O)C[C@@H](CNC(=O)c2cc(Cl)c[nH]2)[C@@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H22ClN5O2/c1-26-19(28)7-15(9-24-21(29)18-8-17(22)11-23-18)20(26)16-10-25-27(13-16)12-14-5-3-2-4-6-14/h2-6,8,10-11,13,15,20,23H,7,9,12H2,1H3,(H,24,29)/t15-,20+/m0/s1
InChIKeyQLZNVZLXJPUSDO-MGPUTAFESA-N
MW411.89 g/mol
LogP2.86
Rot. Bonds6

About N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide

N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide (PubChem CID 128966654) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide
PubChem CID128966654
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide
SMILESCN1C(=O)C[C@@H](CNC(=O)c2cc(Cl)c[nH]2)[C@@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H22ClN5O2/c1-26-19(28)7-15(9-24-21(29)18-8-17(22)11-23-18)20(26)16-10-25-27(13-16)12-14-5-3-2-4-6-14/h2-6,8,10-11,13,15,20,23H,7,9,12H2,1H3,(H,24,29)/t15-,20+/m0/s1
InChIKeyQLZNVZLXJPUSDO-MGPUTAFESA-N
XLogP2.86
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-5-methylfuran-2-carboxamide
CID 128966629
1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
CID 120727833
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-cyclobutylacetamide
CID 128966649
2-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methylamino]-2-phenylacetamide
CID 128968415
(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
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CID 166384742
N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
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4-chloro-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 129000910
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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide (CID 128966654) is N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide is CN1C(=O)C[C@@H](CNC(=O)c2cc(Cl)c[nH]2)[C@@H]1c1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is QLZNVZLXJPUSDO-MGPUTAFESA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-26-19(28)7-15(9-24-21(29)18-8-17(22)11-23-18)20(26)16-10-25-27(13-16)12-14-5-3-2-4-6-14/h2-6,8,10-11,13,15,20,23H,7,9,12H2,1H3,(H,24,29)/t15-,20+/m0/s1.
What are the key properties of N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide?
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 128966654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).