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

C18H24N6O — CID 120603034

IUPAC2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine
SMILESCc1c([C@H]2[C@H](C/N=C(\N)Nc3ccccc3)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H24N6O/c1-12-15(11-21-24(12)3)17-13(9-16(25)23(17)2)10-20-18(19)22-14-7-5-4-6-8-14/h4-8,11,13,17H,9-10H2,1-3H3,(H3,19,20,22)/t13-,17+/m0/s1
InChIKeySZWRQZBWRHNGCW-SUMWQHHRSA-N
MW340.43 g/mol
LogP1.67
Rot. Bonds4

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

2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine (PubChem CID 120603034) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine
PubChem CID120603034
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine
SMILESCc1c([C@H]2[C@H](C/N=C(\N)Nc3ccccc3)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H24N6O/c1-12-15(11-21-24(12)3)17-13(9-16(25)23(17)2)10-20-18(19)22-14-7-5-4-6-8-14/h4-8,11,13,17H,9-10H2,1-3H3,(H3,19,20,22)/t13-,17+/m0/s1
InChIKeySZWRQZBWRHNGCW-SUMWQHHRSA-N
XLogP1.67
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.67
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

2-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methyl]-1-phenylguanidine
CID 120662626
1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 120603067
N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120662293
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methylpyrrolidin-2-one
CID 128991482
2-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-1-propan-2-ylguanidine
CID 110018170
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(pyrimidin-2-ylamino)methyl]pyrrolidin-2-one
CID 154803434
1-[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-[(1S,2S)-2-phenylcyclobutyl]urea
CID 164639750
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-4-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]-1-methylpyrrolidin-2-one
CID 128998594
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one
CID 129341535
(4R,5S)-4-amino-5-(1,5-dimethylpyrazol-4-yl)-1-propan-2-ylpyrrolidin-2-one
CID 178196676
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine?
The IUPAC name of 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine (CID 120603034) is 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine?
The canonical SMILES for 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine is Cc1c([C@H]2[C@H](C/N=C(\N)Nc3ccccc3)CC(=O)N2C)cnn1C.
What is the InChIKey of 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine?
The InChIKey is SZWRQZBWRHNGCW-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H24N6O/c1-12-15(11-21-24(12)3)17-13(9-16(25)23(17)2)10-20-18(19)22-14-7-5-4-6-8-14/h4-8,11,13,17H,9-10H2,1-3H3,(H3,19,20,22)/t13-,17+/m0/s1.
What are the key properties of 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine?
2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine has a molecular weight of 340.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-phenylguanidine is sourced from PubChem (CID 120603034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).