3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide

C20H25F2N6O+ — CID 123982675

IUPAC3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide
SMILESCC1=Cc2c(cc(F)c(OC(N)=C/C(N)=N/c3cc(C(C)C)[nH]n3)c2F)[N+]1(C)C
InChIInChI=1S/C20H25F2N6O/c1-10(2)14-8-18(27-26-14)25-16(23)9-17(24)29-20-13(21)7-15-12(19(20)22)6-11(3)28(15,4)5/h6-10H,24H2,1-5H3,(H3,23,25,26,27)/q+1
InChIKeyCZUMVYZPPVQKTA-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.62
Rot. Bonds5

About 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide

3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide (PubChem CID 123982675) has the molecular formula C20H25F2N6O+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide.

Molecular Properties

Compound Name3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide
PubChem CID123982675
Molecular FormulaC20H25F2N6O+
Molecular Weight403.46 g/mol
Exact Mass403.21
IUPAC Name3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide
SMILESCC1=Cc2c(cc(F)c(OC(N)=C/C(N)=N/c3cc(C(C)C)[nH]n3)c2F)[N+]1(C)C
InChIInChI=1S/C20H25F2N6O/c1-10(2)14-8-18(27-26-14)25-16(23)9-17(24)29-20-13(21)7-15-12(19(20)22)6-11(3)28(15,4)5/h6-10H,24H2,1-5H3,(H3,23,25,26,27)/q+1
InChIKeyCZUMVYZPPVQKTA-UHFFFAOYSA-N
XLogP3.62
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.62
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-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide?
The IUPAC name of 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide (CID 123982675) is 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide.
What is the SMILES notation for 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide?
The canonical SMILES for 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide is CC1=Cc2c(cc(F)c(OC(N)=C/C(N)=N/c3cc(C(C)C)[nH]n3)c2F)[N+]1(C)C.
What is the InChIKey of 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide?
The InChIKey is CZUMVYZPPVQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N6O/c1-10(2)14-8-18(27-26-14)25-16(23)9-17(24)29-20-13(21)7-15-12(19(20)22)6-11(3)28(15,4)5/h6-10H,24H2,1-5H3,(H3,23,25,26,27)/q+1.
What are the key properties of 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide?
3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide has a molecular weight of 403.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4,6-difluoro-1,1,2-trimethylindol-1-ium-5-yl)oxy-N'-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enimidamide is sourced from PubChem (CID 123982675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).