3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide

C15H18FN5O — CID 174028414

IUPAC3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide
SMILESC/N=C(\C=C(C)N)Nc1ccc(-n2ccc(CO)n2)cc1F
InChIInChI=1S/C15H18FN5O/c1-10(17)7-15(18-2)19-14-4-3-12(8-13(14)16)21-6-5-11(9-22)20-21/h3-8,22H,9,17H2,1-2H3,(H,18,19)
InChIKeyFPRCNSKZGBDAAX-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.81
Rot. Bonds4

About 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide

3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide (PubChem CID 174028414) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide.

Molecular Properties

Compound Name3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide
PubChem CID174028414
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide
SMILESC/N=C(\C=C(C)N)Nc1ccc(-n2ccc(CO)n2)cc1F
InChIInChI=1S/C15H18FN5O/c1-10(17)7-15(18-2)19-14-4-3-12(8-13(14)16)21-6-5-11(9-22)20-21/h3-8,22H,9,17H2,1-2H3,(H,18,19)
InChIKeyFPRCNSKZGBDAAX-UHFFFAOYSA-N
XLogP1.81
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide?
The IUPAC name of 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide (CID 174028414) is 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide.
What is the SMILES notation for 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide?
The canonical SMILES for 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide is C/N=C(\C=C(C)N)Nc1ccc(-n2ccc(CO)n2)cc1F.
What is the InChIKey of 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide?
The InChIKey is FPRCNSKZGBDAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O/c1-10(17)7-15(18-2)19-14-4-3-12(8-13(14)16)21-6-5-11(9-22)20-21/h3-8,22H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide?
3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide has a molecular weight of 303.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]-N'-methylbut-2-enimidamide is sourced from PubChem (CID 174028414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).