butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C20H20ClF3N4O4 — CID 118864469

IUPACbutanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C16H14ClF3N4.C4H6O4/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20;5-3(6)1-2-4(7)8/h3-8H,9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyVEOZGXCJWCGIQG-UHFFFAOYSA-N
MW472.85 g/mol
LogP4.25
Rot. Bonds6

About butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 118864469) has the molecular formula C20H20ClF3N4O4 and a molecular weight of 472.85 g/mol. Its IUPAC name is butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Namebutanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID118864469
Molecular FormulaC20H20ClF3N4O4
Molecular Weight472.85 g/mol
Exact Mass472.11
IUPAC Namebutanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C16H14ClF3N4.C4H6O4/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20;5-3(6)1-2-4(7)8/h3-8H,9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyVEOZGXCJWCGIQG-UHFFFAOYSA-N
XLogP4.25
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 118864469) is butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is Cc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is VEOZGXCJWCGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4.C4H6O4/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20;5-3(6)1-2-4(7)8/h3-8H,9H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 472.85 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 118864469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).