1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine

C21H27FN6O — CID 120728101

IUPAC1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
SMILESCN1C(=O)C[C@@H](C/N=C(\N)NC2CCCC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H27FN6O/c1-27-19(29)10-14(11-24-21(23)26-17-4-2-3-5-17)20(27)15-12-25-28(13-15)18-8-6-16(22)7-9-18/h6-9,12-14,17,20H,2-5,10-11H2,1H3,(H3,23,24,26)/t14-,20+/m0/s1
InChIKeyHDOWEZABCSNYAL-VBKZILBWSA-N
MW398.49 g/mol
LogP2.38
Rot. Bonds5

About 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine

1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine (PubChem CID 120728101) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
PubChem CID120728101
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
SMILESCN1C(=O)C[C@@H](C/N=C(\N)NC2CCCC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H27FN6O/c1-27-19(29)10-14(11-24-21(23)26-17-4-2-3-5-17)20(27)15-12-25-28(13-15)18-8-6-16(22)7-9-18/h6-9,12-14,17,20H,2-5,10-11H2,1H3,(H3,23,24,26)/t14-,20+/m0/s1
InChIKeyHDOWEZABCSNYAL-VBKZILBWSA-N
XLogP2.38
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.38
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

1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
CID 122082683
1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine
CID 120728093
2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 91654399
N-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 128966623
2-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-1-propan-2-ylguanidine
CID 110018170
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine
CID 120672125
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 120672124
2-[[(2R,3S)-1-methyl-5-oxo-2-phenylpyrrolidin-3-yl]methyl]-1-phenylguanidine
CID 120662626
N-cyclopentyl-2-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 75538273
1-cyclopentyl-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]guanidine
CID 47086560
(2R,3S)-N-cyclohexyl-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457540
2-(cyclobutylmethyl)-1-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]guanidine
CID 120663100

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine (CID 120728101) is 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine is CN1C(=O)C[C@@H](C/N=C(\N)NC2CCCC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine?
The InChIKey is HDOWEZABCSNYAL-VBKZILBWSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-27-19(29)10-14(11-24-21(23)26-17-4-2-3-5-17)20(27)15-12-25-28(13-15)18-8-6-16(22)7-9-18/h6-9,12-14,17,20H,2-5,10-11H2,1H3,(H3,23,24,26)/t14-,20+/m0/s1.
What are the key properties of 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine?
1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine has a molecular weight of 398.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 120728101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).