1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide

C18H14F4N4O2 — CID 156852882

IUPAC1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide
SMILESCOc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)cc1C(N)=O
InChIInChI=1S/C18H14F4N4O2/c1-28-17-14(16(23)27)9-26(25-17)15-7-10(2-3-24-15)4-11-5-12(18(20,21)22)8-13(19)6-11/h2-3,5-9H,4H2,1H3,(H2,23,27)
InChIKeyVJQQUSIPOIWCAA-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide (PubChem CID 156852882) has the molecular formula C18H14F4N4O2 and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide
PubChem CID156852882
Molecular FormulaC18H14F4N4O2
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide
SMILESCOc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)cc1C(N)=O
InChIInChI=1S/C18H14F4N4O2/c1-28-17-14(16(23)27)9-26(25-17)15-7-10(2-3-24-15)4-11-5-12(18(20,21)22)8-13(19)6-11/h2-3,5-9H,4H2,1H3,(H2,23,27)
InChIKeyVJQQUSIPOIWCAA-UHFFFAOYSA-N
XLogP3.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide?
The IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide (CID 156852882) is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide?
The canonical SMILES for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide is COc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)cc1C(N)=O.
What is the InChIKey of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide?
The InChIKey is VJQQUSIPOIWCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2/c1-28-17-14(16(23)27)9-26(25-17)15-7-10(2-3-24-15)4-11-5-12(18(20,21)22)8-13(19)6-11/h2-3,5-9H,4H2,1H3,(H2,23,27).
What are the key properties of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide?
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide has a molecular weight of 394.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methoxypyrazole-4-carboxamide is sourced from PubChem (CID 156852882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).