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

C21H20FN5O2 — CID 91357971

IUPAC1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide
SMILESCc1nn(C)c(C)c1-c1c(C(N)=NO)c2ccccc2n1-c1ccc(O)cc1F
InChIInChI=1S/C21H20FN5O2/c1-11-18(12(2)26(3)24-11)20-19(21(23)25-29)14-6-4-5-7-16(14)27(20)17-9-8-13(28)10-15(17)22/h4-10,28-29H,1-3H3,(H2,23,25)
InChIKeySOSWPUDOJCAOCG-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.59
Rot. Bonds3

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

1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide (PubChem CID 91357971) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide.

Molecular Properties

Compound Name1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide
PubChem CID91357971
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide
SMILESCc1nn(C)c(C)c1-c1c(C(N)=NO)c2ccccc2n1-c1ccc(O)cc1F
InChIInChI=1S/C21H20FN5O2/c1-11-18(12(2)26(3)24-11)20-19(21(23)25-29)14-6-4-5-7-16(14)27(20)17-9-8-13(28)10-15(17)22/h4-10,28-29H,1-3H3,(H2,23,25)
InChIKeySOSWPUDOJCAOCG-UHFFFAOYSA-N
XLogP3.59
TPSA101.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide?
The IUPAC name of 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide (CID 91357971) is 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide.
What is the SMILES notation for 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide?
The canonical SMILES for 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide is Cc1nn(C)c(C)c1-c1c(C(N)=NO)c2ccccc2n1-c1ccc(O)cc1F.
What is the InChIKey of 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide?
The InChIKey is SOSWPUDOJCAOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-11-18(12(2)26(3)24-11)20-19(21(23)25-29)14-6-4-5-7-16(14)27(20)17-9-8-13(28)10-15(17)22/h4-10,28-29H,1-3H3,(H2,23,25).
What are the key properties of 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide?
1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide has a molecular weight of 393.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-2-(1,3,5-trimethylpyrazol-4-yl)indole-3-carboximidamide is sourced from PubChem (CID 91357971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).