1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid

C15H13F3N4O2 — CID 154889336

IUPAC1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1-c1cccc(-c2ccn[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12N4.C2HF3O2/c1-17-8-7-14-13(17)11-4-2-3-10(9-11)12-5-6-15-16-12;3-2(4,5)1(6)7/h2-9H,1H3,(H,15,16);(H,6,7)
InChIKeyYPZOCSRLBLHOIP-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.11
Rot. Bonds2

About 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid

1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 154889336) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID154889336
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1-c1cccc(-c2ccn[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12N4.C2HF3O2/c1-17-8-7-14-13(17)11-4-2-3-10(9-11)12-5-6-15-16-12;3-2(4,5)1(6)7/h2-9H,1H3,(H,15,16);(H,6,7)
InChIKeyYPZOCSRLBLHOIP-UHFFFAOYSA-N
XLogP3.11
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid (CID 154889336) is 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid is Cn1ccnc1-c1cccc(-c2ccn[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is YPZOCSRLBLHOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4.C2HF3O2/c1-17-8-7-14-13(17)11-4-2-3-10(9-11)12-5-6-15-16-12;3-2(4,5)1(6)7/h2-9H,1H3,(H,15,16);(H,6,7).
What are the key properties of 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid?
1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 338.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).