1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid

C19H13F4N3O4 — CID 156852733

IUPAC1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H13F4N3O4/c1-30-18(29)15-9-14(17(27)28)25-26(15)16-7-10(2-3-24-16)4-11-5-12(19(21,22)23)8-13(20)6-11/h2-3,5-9H,4H2,1H3,(H,27,28)
InChIKeyZJBBNRWXNLZKEU-UHFFFAOYSA-N
MW423.32 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid (PubChem CID 156852733) has the molecular formula C19H13F4N3O4 and a molecular weight of 423.32 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
PubChem CID156852733
Molecular FormulaC19H13F4N3O4
Molecular Weight423.32 g/mol
Exact Mass423.08
IUPAC Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H13F4N3O4/c1-30-18(29)15-9-14(17(27)28)25-26(15)16-7-10(2-3-24-16)4-11-5-12(19(21,22)23)8-13(20)6-11/h2-3,5-9H,4H2,1H3,(H,27,28)
InChIKeyZJBBNRWXNLZKEU-UHFFFAOYSA-N
XLogP3.50
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
CID 156852723
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 156852785
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
CID 156852766
tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium
CID 171615178
5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
CID 167515447
dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
CID 167515466
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
CID 170311847
(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
CID 169001564
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
CID 162739813

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid (CID 156852733) is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid is COC(=O)c1cc(C(=O)O)nn1-c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid?
The InChIKey is ZJBBNRWXNLZKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O4/c1-30-18(29)15-9-14(17(27)28)25-26(15)16-7-10(2-3-24-16)4-11-5-12(19(21,22)23)8-13(20)6-11/h2-3,5-9H,4H2,1H3,(H,27,28).
What are the key properties of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid?
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid has a molecular weight of 423.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid is sourced from PubChem (CID 156852733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).