N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide

C18H18F3N5O — CID 123409070

IUPACN-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide
SMILESCOc1n[nH]c2cc(N/C(C)=N/C(C)c3ccccc3)nc(C(F)(F)F)c12
InChIInChI=1S/C18H18F3N5O/c1-10(12-7-5-4-6-8-12)22-11(2)23-14-9-13-15(17(27-3)26-25-13)16(24-14)18(19,20)21/h4-10H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyYIZRQBWTRCNZPS-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.58
Rot. Bonds4

About N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide

N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide (PubChem CID 123409070) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide
PubChem CID123409070
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC NameN-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide
SMILESCOc1n[nH]c2cc(N/C(C)=N/C(C)c3ccccc3)nc(C(F)(F)F)c12
InChIInChI=1S/C18H18F3N5O/c1-10(12-7-5-4-6-8-12)22-11(2)23-14-9-13-15(17(27-3)26-25-13)16(24-14)18(19,20)21/h4-10H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyYIZRQBWTRCNZPS-UHFFFAOYSA-N
XLogP4.58
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.58
H-Bond Donors ≤ 52
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-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide?
The IUPAC name of N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide (CID 123409070) is N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide.
What is the SMILES notation for N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide?
The canonical SMILES for N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide is COc1n[nH]c2cc(N/C(C)=N/C(C)c3ccccc3)nc(C(F)(F)F)c12.
What is the InChIKey of N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide?
The InChIKey is YIZRQBWTRCNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-10(12-7-5-4-6-8-12)22-11(2)23-14-9-13-15(17(27-3)26-25-13)16(24-14)18(19,20)21/h4-10H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide?
N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide has a molecular weight of 377.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-N'-(1-phenylethyl)ethanimidamide is sourced from PubChem (CID 123409070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).