N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide

C19H24F3N5O — CID 126745142

IUPACN'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide
SMILESC/C(=N\C=N\Cc1cnn(CC(C)C)c1)NC1=CC=C(OC(F)(F)F)CC=C1
InChIInChI=1S/C19H24F3N5O/c1-14(2)11-27-12-16(10-25-27)9-23-13-24-15(3)26-17-5-4-6-18(8-7-17)28-19(20,21)22/h4-5,7-8,10,12-14H,6,9,11H2,1-3H3,(H,23,24,26)
InChIKeyVIFFKOWOSNTYBD-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.34
Rot. Bonds7

About N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide

N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide (PubChem CID 126745142) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide
PubChem CID126745142
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC NameN'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide
SMILESC/C(=N\C=N\Cc1cnn(CC(C)C)c1)NC1=CC=C(OC(F)(F)F)CC=C1
InChIInChI=1S/C19H24F3N5O/c1-14(2)11-27-12-16(10-25-27)9-23-13-24-15(3)26-17-5-4-6-18(8-7-17)28-19(20,21)22/h4-5,7-8,10,12-14H,6,9,11H2,1-3H3,(H,23,24,26)
InChIKeyVIFFKOWOSNTYBD-UHFFFAOYSA-N
XLogP4.34
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide?
The IUPAC name of N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide (CID 126745142) is N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide.
What is the SMILES notation for N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide?
The canonical SMILES for N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide is C/C(=N\C=N\Cc1cnn(CC(C)C)c1)NC1=CC=C(OC(F)(F)F)CC=C1.
What is the InChIKey of N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide?
The InChIKey is VIFFKOWOSNTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-14(2)11-27-12-16(10-25-27)9-23-13-24-15(3)26-17-5-4-6-18(8-7-17)28-19(20,21)22/h4-5,7-8,10,12-14H,6,9,11H2,1-3H3,(H,23,24,26).
What are the key properties of N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide?
N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide has a molecular weight of 395.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide is sourced from PubChem (CID 126745142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).