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

C19H16F4N4O2 — CID 156852766

IUPAC1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(CO)c1C(N)=O
InChIInChI=1S/C19H16F4N4O2/c1-10-17(18(24)29)15(9-28)27(26-10)16-7-11(2-3-25-16)4-12-5-13(19(21,22)23)8-14(20)6-12/h2-3,5-8,28H,4,9H2,1H3,(H2,24,29)
InChIKeyTVWSOAIVRVCEPG-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.92
Rot. Bonds5

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

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide (PubChem CID 156852766) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
PubChem CID156852766
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(CO)c1C(N)=O
InChIInChI=1S/C19H16F4N4O2/c1-10-17(18(24)29)15(9-28)27(26-10)16-7-11(2-3-25-16)4-12-5-13(19(21,22)23)8-14(20)6-12/h2-3,5-8,28H,4,9H2,1H3,(H2,24,29)
InChIKeyTVWSOAIVRVCEPG-UHFFFAOYSA-N
XLogP2.92
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
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]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide (CID 156852766) is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(CO)c1C(N)=O.
What is the InChIKey of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is TVWSOAIVRVCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c1-10-17(18(24)29)15(9-28)27(26-10)16-7-11(2-3-25-16)4-12-5-13(19(21,22)23)8-14(20)6-12/h2-3,5-8,28H,4,9H2,1H3,(H2,24,29).
What are the key properties of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 408.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 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]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 156852766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).