3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide

C21H28FN6O+ — CID 123340294

IUPAC3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide
SMILESCC1=Cc2c(ccc(OC(N)=C/C(N)=N/c3cc(C(C)(C)C)[nH]n3)c2F)[N+]1(C)C
InChIInChI=1S/C21H28FN6O/c1-12-9-13-14(28(12,5)6)7-8-15(20(13)22)29-18(24)11-17(23)25-19-10-16(26-27-19)21(2,3)4/h7-11H,24H2,1-6H3,(H3,23,25,26,27)/q+1
InChIKeyMXPIHQWXLUUTGC-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.66
Rot. Bonds4

About 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide

3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide (PubChem CID 123340294) has the molecular formula C21H28FN6O+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide.

Molecular Properties

Compound Name3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide
PubChem CID123340294
Molecular FormulaC21H28FN6O+
Molecular Weight399.49 g/mol
Exact Mass399.23
IUPAC Name3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide
SMILESCC1=Cc2c(ccc(OC(N)=C/C(N)=N/c3cc(C(C)(C)C)[nH]n3)c2F)[N+]1(C)C
InChIInChI=1S/C21H28FN6O/c1-12-9-13-14(28(12,5)6)7-8-15(20(13)22)29-18(24)11-17(23)25-19-10-16(26-27-19)21(2,3)4/h7-11H,24H2,1-6H3,(H3,23,25,26,27)/q+1
InChIKeyMXPIHQWXLUUTGC-UHFFFAOYSA-N
XLogP3.66
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide?
The IUPAC name of 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide (CID 123340294) is 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide.
What is the SMILES notation for 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide?
The canonical SMILES for 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide is CC1=Cc2c(ccc(OC(N)=C/C(N)=N/c3cc(C(C)(C)C)[nH]n3)c2F)[N+]1(C)C.
What is the InChIKey of 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide?
The InChIKey is MXPIHQWXLUUTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN6O/c1-12-9-13-14(28(12,5)6)7-8-15(20(13)22)29-18(24)11-17(23)25-19-10-16(26-27-19)21(2,3)4/h7-11H,24H2,1-6H3,(H3,23,25,26,27)/q+1.
What are the key properties of 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide?
3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide has a molecular weight of 399.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-fluoro-1,1,2-trimethylindol-1-ium-5-yl)oxyprop-2-enimidamide is sourced from PubChem (CID 123340294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).