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

C19H23FN6O — CID 122082683

IUPAC1-cyclopropyl-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)NC2CC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C19H23FN6O/c1-25-17(27)8-12(9-22-19(21)24-15-4-5-15)18(25)13-10-23-26(11-13)16-6-2-14(20)3-7-16/h2-3,6-7,10-12,15,18H,4-5,8-9H2,1H3,(H3,21,22,24)/t12-,18+/m0/s1
InChIKeyXRYXHVYXYBDSOX-KPZWWZAWSA-N
MW370.43 g/mol
LogP1.60
Rot. Bonds5

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

1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine (PubChem CID 122082683) has the molecular formula C19H23FN6O and a molecular weight of 370.43 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]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
PubChem CID122082683
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name1-cyclopropyl-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)NC2CC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C19H23FN6O/c1-25-17(27)8-12(9-22-19(21)24-15-4-5-15)18(25)13-10-23-26(11-13)16-6-2-14(20)3-7-16/h2-3,6-7,10-12,15,18H,4-5,8-9H2,1H3,(H3,21,22,24)/t12-,18+/m0/s1
InChIKeyXRYXHVYXYBDSOX-KPZWWZAWSA-N
XLogP1.60
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.60
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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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]guanidine?
The IUPAC name of 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine (CID 122082683) is 1-cyclopropyl-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-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-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)NC2CC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine?
The InChIKey is XRYXHVYXYBDSOX-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-25-17(27)8-12(9-22-19(21)24-15-4-5-15)18(25)13-10-23-26(11-13)16-6-2-14(20)3-7-16/h2-3,6-7,10-12,15,18H,4-5,8-9H2,1H3,(H3,21,22,24)/t12-,18+/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]guanidine?
1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine has a molecular weight of 370.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 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]guanidine is sourced from PubChem (CID 122082683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).