5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide

C17H18FN5O2 — CID 52914536

IUPAC5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
SMILESCc1ccn(C)c1-c1c(/C(N)=N\O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H18FN5O2/c1-9-6-7-22(3)15(9)16-14(17(19)21-25)10(2)20-23(16)13-5-4-11(24)8-12(13)18/h4-8,24-25H,1-3H3,(H2,19,21)
InChIKeyXFDHMZZEGJFZBD-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.43
Rot. Bonds3

About 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide

5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide (PubChem CID 52914536) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
PubChem CID52914536
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
SMILESCc1ccn(C)c1-c1c(/C(N)=N\O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H18FN5O2/c1-9-6-7-22(3)15(9)16-14(17(19)21-25)10(2)20-23(16)13-5-4-11(24)8-12(13)18/h4-8,24-25H,1-3H3,(H2,19,21)
InChIKeyXFDHMZZEGJFZBD-UHFFFAOYSA-N
XLogP2.43
TPSA101.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-(2-Fluoro-3-pyridinyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
CID 168297696
3-[(5-Methyl-3-pyridin-3-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]phenol
CID 168296196
4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol
CID 52913185
5-(2,5-dimethylpyrrol-1-yl)-1-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
CID 52913301
5-(2,5-dimethylpyrrol-1-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
CID 52914534
5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
CID 52914537
1-(3-Fluoro-4-hydroxyphenyl)-2-(1-methylpyrazol-4-yl)indole-3-carbonitrile
CID 66897921
5-(1,3-dimethyl-1H-pyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methyl-1H-pyrazole-4-carbonitrile
CID 67120064
1-(2-Fluoro-4-hydroxyphenyl)-2-(2-methylpyrazol-3-yl)indole-3-carbonitrile
CID 67357749
2-(4-Cyano-1-methylpyrazol-5-yl)-4-fluoro-1-(4-hydroxyphenyl)indole-3-carbonitrile
CID 67360073
5-(1,3-dimethyl-1H-pyrrol-2-yl)-1-(2-fluoro-4-methoxyphenyl)-3-methyl-1H-pyrazole-4-carbonitrile
CID 68155867
5-(1,3-Dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carboximidamide
CID 68186238

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The IUPAC name of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide (CID 52914536) is 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide is Cc1ccn(C)c1-c1c(/C(N)=N\O)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The InChIKey is XFDHMZZEGJFZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-9-6-7-22(3)15(9)16-14(17(19)21-25)10(2)20-23(16)13-5-4-11(24)8-12(13)18/h4-8,24-25H,1-3H3,(H2,19,21).
What are the key properties of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide has a molecular weight of 343.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide is sourced from PubChem (CID 52914536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).