4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid

C18H23N3O3 — CID 119165575

IUPAC4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23N3O3/c1-11(9-16-12(2)20-21(4)13(16)3)17(22)19-10-14-5-7-15(8-6-14)18(23)24/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyRXEOWXARPNSNBG-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.23
Rot. Bonds6

About 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid

4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid (PubChem CID 119165575) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
PubChem CID119165575
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23N3O3/c1-11(9-16-12(2)20-21(4)13(16)3)17(22)19-10-14-5-7-15(8-6-14)18(23)24/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyRXEOWXARPNSNBG-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid (CID 119165575) is 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid is Cc1nn(C)c(C)c1CC(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is RXEOWXARPNSNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(9-16-12(2)20-21(4)13(16)3)17(22)19-10-14-5-7-15(8-6-14)18(23)24/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid?
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119165575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).