3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide

C40H48F4N8 — CID 157053814

IUPAC3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide
SMILESCC(C)C1C2CCC1c1c(/N=C(\N)c3cn(C)nc3C(F)F)cccc12.CC(C)C1C2CCC1c1c(/N=C(\N)c3cn(C)nc3C(F)F)cccc12
InChIInChI=1S/2C20H24F2N4/c2*1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)24-20(23)14-9-26(3)25-18(14)19(21)22/h2*4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H2,23,24)
InChIKeyAAMZXQMAJBWRAV-UHFFFAOYSA-N
MW716.87 g/mol
LogP9.28
Rot. Bonds8

About 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide

3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide (PubChem CID 157053814) has the molecular formula C40H48F4N8 and a molecular weight of 716.87 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide
PubChem CID157053814
Molecular FormulaC40H48F4N8
Molecular Weight716.87 g/mol
Exact Mass716.39
IUPAC Name3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide
SMILESCC(C)C1C2CCC1c1c(/N=C(\N)c3cn(C)nc3C(F)F)cccc12.CC(C)C1C2CCC1c1c(/N=C(\N)c3cn(C)nc3C(F)F)cccc12
InChIInChI=1S/2C20H24F2N4/c2*1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)24-20(23)14-9-26(3)25-18(14)19(21)22/h2*4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H2,23,24)
InChIKeyAAMZXQMAJBWRAV-UHFFFAOYSA-N
XLogP9.28
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide (CID 157053814) is 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide is CC(C)C1C2CCC1c1c(/N=C(\N)c3cn(C)nc3C(F)F)cccc12.CC(C)C1C2CCC1c1c(/N=C(\N)c3cn(C)nc3C(F)F)cccc12.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide?
The InChIKey is AAMZXQMAJBWRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24F2N4/c2*1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)24-20(23)14-9-26(3)25-18(14)19(21)22/h2*4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H2,23,24).
What are the key properties of 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide?
3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide has a molecular weight of 716.87 g/mol, XLogP of 9.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N'-(11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboximidamide is sourced from PubChem (CID 157053814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).