5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide

C14H18FN5O — CID 77031940

IUPAC5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(Cn1cccn1)NCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C14H18FN5O/c1-10(9-20-6-2-5-18-20)17-8-11-3-4-12(15)7-13(11)14(16)19-21/h2-7,10,17,21H,8-9H2,1H3,(H2,16,19)
InChIKeyBHIHVGVCCGCRBQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.29
Rot. Bonds6

About 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 77031940) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID77031940
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(Cn1cccn1)NCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C14H18FN5O/c1-10(9-20-6-2-5-18-20)17-8-11-3-4-12(15)7-13(11)14(16)19-21/h2-7,10,17,21H,8-9H2,1H3,(H2,16,19)
InChIKeyBHIHVGVCCGCRBQ-UHFFFAOYSA-N
XLogP1.29
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 102667250
N-[(4-fluorophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435020
5-fluoro-N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77045189
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2-[(1-cyclopentylethylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029528
(1R)-1-(2,5-difluorophenyl)-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]ethanol
CID 94200233
(1R)-1-(2,5-difluorophenyl)-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]ethanol
CID 94200232
5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 63672825
2,4-dichloro-6-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43749371
5-fluoro-N'-hydroxy-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 106836113
1-pyrazol-1-yl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051559

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide (CID 77031940) is 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide is CC(Cn1cccn1)NCc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is BHIHVGVCCGCRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-10(9-20-6-2-5-18-20)17-8-11-3-4-12(15)7-13(11)14(16)19-21/h2-7,10,17,21H,8-9H2,1H3,(H2,16,19).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 291.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77031940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).