1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine

C19H26N6O — CID 120727833

IUPAC1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H26N6O/c1-20-19(21-2)22-10-15-9-17(26)24(3)18(15)16-11-23-25(13-16)12-14-7-5-4-6-8-14/h4-8,11,13,15,18H,9-10,12H2,1-3H3,(H2,20,21,22)/t15-,18+/m0/s1
InChIKeyCLHVMERWMFVHKQ-MAUKXSAKSA-N
MW354.46 g/mol
LogP1.25
Rot. Bonds5

About 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine

1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine (PubChem CID 120727833) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
PubChem CID120727833
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H26N6O/c1-20-19(21-2)22-10-15-9-17(26)24(3)18(15)16-11-23-25(13-16)12-14-7-5-4-6-8-14/h4-8,11,13,15,18H,9-10,12H2,1-3H3,(H2,20,21,22)/t15-,18+/m0/s1
InChIKeyCLHVMERWMFVHKQ-MAUKXSAKSA-N
XLogP1.25
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-cyclobutylacetamide
CID 128966649
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-5-methylfuran-2-carboxamide
CID 128966629
(4S,5R)-5-(1-benzylpyrazol-4-yl)-1-methyl-4-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-2-one
CID 128994461
2-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methylamino]-2-phenylacetamide
CID 128968415
N-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 128966654
(4R,5S)-5-(1-benzylpyrazol-4-yl)-4-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-1-methylpyrrolidin-2-one
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
CID 166423322
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913144
(4S,5R)-4-[[[(1S,2R)-2-benzylcyclopentyl]amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129337442
2-[[N'-benzyl-N-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036609
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966313

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine (CID 120727833) is 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine is C/N=C(\NC)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine?
The InChIKey is CLHVMERWMFVHKQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H26N6O/c1-20-19(21-2)22-10-15-9-17(26)24(3)18(15)16-11-23-25(13-16)12-14-7-5-4-6-8-14/h4-8,11,13,15,18H,9-10,12H2,1-3H3,(H2,20,21,22)/t15-,18+/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine?
1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine has a molecular weight of 354.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 120727833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).