4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid

C15H19N3O2 — CID 62126061

IUPAC4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
SMILESCCn1cc(CN(C)Cc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H19N3O2/c1-3-18-11-13(8-16-18)10-17(2)9-12-4-6-14(7-5-12)15(19)20/h4-8,11H,3,9-10H2,1-2H3,(H,19,20)
InChIKeyTZBYATCYAMFMTP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.23
Rot. Bonds6

About 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid

4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid (PubChem CID 62126061) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
PubChem CID62126061
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
SMILESCCn1cc(CN(C)Cc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H19N3O2/c1-3-18-11-13(8-16-18)10-17(2)9-12-4-6-14(7-5-12)15(19)20/h4-8,11H,3,9-10H2,1-2H3,(H,19,20)
InChIKeyTZBYATCYAMFMTP-UHFFFAOYSA-N
XLogP2.23
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 167898185
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 103004734
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
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 55040533
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39891647
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
1-(3-bromophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22194310
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
N'-[(1-ethylpyrazol-4-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652366

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid (CID 62126061) is 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid is CCn1cc(CN(C)Cc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is TZBYATCYAMFMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-18-11-13(8-16-18)10-17(2)9-12-4-6-14(7-5-12)15(19)20/h4-8,11H,3,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid?
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 62126061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).