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

C20H25FN6O — CID 120728093

IUPAC1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine
SMILESCN(/C(N)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C20H25FN6O/c1-25(16-7-8-16)20(22)23-10-13-9-18(28)26(2)19(13)14-11-24-27(12-14)17-5-3-15(21)4-6-17/h3-6,11-13,16,19H,7-10H2,1-2H3,(H2,22,23)/t13-,19+/m0/s1
InChIKeyYFEVXGGTBPQCNQ-ORAYPTAESA-N
MW384.46 g/mol
LogP1.94
Rot. Bonds5

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

1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine (PubChem CID 120728093) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine
PubChem CID120728093
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine
SMILESCN(/C(N)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C20H25FN6O/c1-25(16-7-8-16)20(22)23-10-13-9-18(28)26(2)19(13)14-11-24-27(12-14)17-5-3-15(21)4-6-17/h3-6,11-13,16,19H,7-10H2,1-2H3,(H2,22,23)/t13-,19+/m0/s1
InChIKeyYFEVXGGTBPQCNQ-ORAYPTAESA-N
XLogP1.94
TPSA79.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine (CID 120728093) is 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine is CN(/C(N)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine?
The InChIKey is YFEVXGGTBPQCNQ-ORAYPTAESA-N. The full InChI is InChI=1S/C20H25FN6O/c1-25(16-7-8-16)20(22)23-10-13-9-18(28)26(2)19(13)14-11-24-27(12-14)17-5-3-15(21)4-6-17/h3-6,11-13,16,19H,7-10H2,1-2H3,(H2,22,23)/t13-,19+/m0/s1.
What are the key properties of 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine?
1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine has a molecular weight of 384.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 120728093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).