2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C17H19ClF3N3O4 — CID 167898185

IUPAC2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN(C)Cc2ccc(C(=O)O)c(Cl)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O2.C2HF3O2/c1-3-19-10-12(7-17-19)9-18(2)8-11-4-5-13(15(20)21)14(16)6-11;3-2(4,5)1(6)7/h4-7,10H,3,8-9H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyJEGQZPAGPWLSMJ-UHFFFAOYSA-N
MW421.80 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid

2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167898185) has the molecular formula C17H19ClF3N3O4 and a molecular weight of 421.80 g/mol. Its IUPAC name is 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID167898185
Molecular FormulaC17H19ClF3N3O4
Molecular Weight421.80 g/mol
Exact Mass421.10
IUPAC Name2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN(C)Cc2ccc(C(=O)O)c(Cl)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O2.C2HF3O2/c1-3-19-10-12(7-17-19)9-18(2)8-11-4-5-13(15(20)21)14(16)6-11;3-2(4,5)1(6)7/h4-7,10H,3,8-9H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyJEGQZPAGPWLSMJ-UHFFFAOYSA-N
XLogP3.52
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 77079167
1-(3-bromophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22194310
3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid
CID 136544031
3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 138003915
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 55040533
2-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methyl-[(1-ethylpyrazol-4-yl)methyl]amino]ethanol;2,2,2-trifluoroacetic acid
CID 155956098
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
CID 91790493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 167898185) is 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid is CCn1cc(CN(C)Cc2ccc(C(=O)O)c(Cl)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JEGQZPAGPWLSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2.C2HF3O2/c1-3-19-10-12(7-17-19)9-18(2)8-11-4-5-13(15(20)21)14(16)6-11;3-2(4,5)1(6)7/h4-7,10H,3,8-9H2,1-2H3,(H,20,21);(H,6,7).
What are the key properties of 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 421.80 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167898185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).