1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine

C16H19F2N5O — CID 122099299

IUPAC1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine
SMILESCn1cc([C@@H]2OCC[C@H]2C/N=C(\N)Nc2cc(F)ccc2F)cn1
InChIInChI=1S/C16H19F2N5O/c1-23-9-11(8-21-23)15-10(4-5-24-15)7-20-16(19)22-14-6-12(17)2-3-13(14)18/h2-3,6,8-10,15H,4-5,7H2,1H3,(H3,19,20,22)/t10-,15+/m0/s1
InChIKeyULZKYRJRJCYRTA-ZUZCIYMTSA-N
MW335.36 g/mol
LogP2.20
Rot. Bonds4

About 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine

1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine (PubChem CID 122099299) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine
PubChem CID122099299
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine
SMILESCn1cc([C@@H]2OCC[C@H]2C/N=C(\N)Nc2cc(F)ccc2F)cn1
InChIInChI=1S/C16H19F2N5O/c1-23-9-11(8-21-23)15-10(4-5-24-15)7-20-16(19)22-14-6-12(17)2-3-13(14)18/h2-3,6,8-10,15H,4-5,7H2,1H3,(H3,19,20,22)/t10-,15+/m0/s1
InChIKeyULZKYRJRJCYRTA-ZUZCIYMTSA-N
XLogP2.20
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.20
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-(2,5-difluorophenyl)-2-[(3-methoxyoxan-4-yl)methyl]guanidine
CID 122097384
1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
CID 122082845
3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide
CID 122099290
2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
CID 122099176
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-amine;dihydrochloride
CID 86775431
2-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
CID 120972845
3-[[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]benzamide
CID 97009863
(1S)-1-(2,4-difluorophenyl)-N-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]propan-1-amine
CID 97025833
N-[[2-(1-methylpyrazol-4-yl)oxan-3-yl]methyl]propan-2-amine
CID 79365651
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 97006937

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine (CID 122099299) is 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine is Cn1cc([C@@H]2OCC[C@H]2C/N=C(\N)Nc2cc(F)ccc2F)cn1.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine?
The InChIKey is ULZKYRJRJCYRTA-ZUZCIYMTSA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-23-9-11(8-21-23)15-10(4-5-24-15)7-20-16(19)22-14-6-12(17)2-3-13(14)18/h2-3,6,8-10,15H,4-5,7H2,1H3,(H3,19,20,22)/t10-,15+/m0/s1.
What are the key properties of 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine?
1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine has a molecular weight of 335.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine is sourced from PubChem (CID 122099299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).