3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid

C18H23N3O3 — CID 119252268

IUPAC3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C18H23N3O3/c1-12-10-13(2)21(20-12)14(3)11-17(22)19-16-7-4-15(5-8-16)6-9-18(23)24/h4-5,7-8,10,14H,6,9,11H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyKTSLFJMGNUOQIJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.11
Rot. Bonds7

About 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid

3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid (PubChem CID 119252268) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
PubChem CID119252268
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C18H23N3O3/c1-12-10-13(2)21(20-12)14(3)11-17(22)19-16-7-4-15(5-8-16)6-9-18(23)24/h4-5,7-8,10,14H,6,9,11H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyKTSLFJMGNUOQIJ-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 8722005
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
CID 119351659
3-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)butanamide
CID 15943628
N-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46339574
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid
CID 119224731
(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92708113
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 92693207
(3R)-N-(2,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693220
(3S)-N-(2,3-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693197
3-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)butanamide
CID 46339616
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-pyridin-4-ylpropanamide
CID 74234825

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid (CID 119252268) is 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid is Cc1cc(C)n(C(C)CC(=O)Nc2ccc(CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid?
The InChIKey is KTSLFJMGNUOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-10-13(2)21(20-12)14(3)11-17(22)19-16-7-4-15(5-8-16)6-9-18(23)24/h4-5,7-8,10,14H,6,9,11H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid?
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).