1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C27H24F7N7O4 — CID 159276350

IUPAC1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESC[C@H]1CCN(c2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cn2)C1.O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F
InChIInChI=1S/C16H17F3N4O2.C11H7F4N3O2/c1-10-4-5-22(7-10)13-3-2-11(6-20-13)8-23-9-12(15(24)25)14(21-23)16(17,18)19;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,25);1-3,5H,4H2,(H,19,20)/t10-;/m0./s1
InChIKeyKYIVZZVBJSXRPC-PPHPATTJSA-N
MW643.52 g/mol
LogP5.07
Rot. Bonds7

About 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 159276350) has the molecular formula C27H24F7N7O4 and a molecular weight of 643.52 g/mol. Its IUPAC name is 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID159276350
Molecular FormulaC27H24F7N7O4
Molecular Weight643.52 g/mol
Exact Mass643.18
IUPAC Name1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESC[C@H]1CCN(c2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cn2)C1.O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F
InChIInChI=1S/C16H17F3N4O2.C11H7F4N3O2/c1-10-4-5-22(7-10)13-3-2-11(6-20-13)8-23-9-12(15(24)25)14(21-23)16(17,18)19;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,25);1-3,5H,4H2,(H,19,20)/t10-;/m0./s1
InChIKeyKYIVZZVBJSXRPC-PPHPATTJSA-N
XLogP5.07
TPSA139.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 16787723
5-(propan-2-yl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 25312759
5-methyl-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 16227845
5-Methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 16777624
5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 17485406
5-methyl-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 24253044
5-Ethyl-1-(2-pyridinyl)-1H-pyrazole-4-carboxylic acid
CID 25313256
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
1-(pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid hydrochloride
CID 134690748
1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 44122339
3,5-Dimethyl-1-[5-(trifluoromethyl)pyridin-2-YL]-1H-pyrazole-4-carboxylic acid
CID 16794101
1-[6-(3,4-Difluorophenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 42623905

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 159276350) is 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is C[C@H]1CCN(c2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cn2)C1.O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KYIVZZVBJSXRPC-PPHPATTJSA-N. The full InChI is InChI=1S/C16H17F3N4O2.C11H7F4N3O2/c1-10-4-5-22(7-10)13-3-2-11(6-20-13)8-23-9-12(15(24)25)14(21-23)16(17,18)19;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,25);1-3,5H,4H2,(H,19,20)/t10-;/m0./s1.
What are the key properties of 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 643.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 159276350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).