2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid

C16H12ClF3N4O4 — CID 68717571

IUPAC2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(-c2cccnc2)c[nH]n1-c1cc(Cl)c(CO)cn1
InChIInChI=1S/C14H11ClN4O2.C2HF3O2/c15-12-4-13(17-6-10(12)8-20)19-14(21)11(7-18-19)9-2-1-3-16-5-9;3-2(4,5)1(6)7/h1-7,18,20H,8H2;(H,6,7)
InChIKeySCQFPIKYVWDWKG-UHFFFAOYSA-N
MW416.74 g/mol
LogP2.40
Rot. Bonds3

About 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid

2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 68717571) has the molecular formula C16H12ClF3N4O4 and a molecular weight of 416.74 g/mol. Its IUPAC name is 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID68717571
Molecular FormulaC16H12ClF3N4O4
Molecular Weight416.74 g/mol
Exact Mass416.05
IUPAC Name2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(-c2cccnc2)c[nH]n1-c1cc(Cl)c(CO)cn1
InChIInChI=1S/C14H11ClN4O2.C2HF3O2/c15-12-4-13(17-6-10(12)8-20)19-14(21)11(7-18-19)9-2-1-3-16-5-9;3-2(4,5)1(6)7/h1-7,18,20H,8H2;(H,6,7)
InChIKeySCQFPIKYVWDWKG-UHFFFAOYSA-N
XLogP2.40
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.74
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid (CID 68717571) is 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c(-c2cccnc2)c[nH]n1-c1cc(Cl)c(CO)cn1.
What is the InChIKey of 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is SCQFPIKYVWDWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2.C2HF3O2/c15-12-4-13(17-6-10(12)8-20)19-14(21)11(7-18-19)9-2-1-3-16-5-9;3-2(4,5)1(6)7/h1-7,18,20H,8H2;(H,6,7).
What are the key properties of 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.74 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68717571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).