2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid

C21H23N3O2 — CID 23174493

IUPAC2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C21H23N3O2/c1-4-18(21(25)26)20-14(2)12-16(13-15(20)3)22-19-10-11-24(23-19)17-8-6-5-7-9-17/h5-13,18H,4H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyAAPNZBZTROABIE-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.81
Rot. Bonds6

About 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid

2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid (PubChem CID 23174493) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
PubChem CID23174493
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C
InChIInChI=1S/C21H23N3O2/c1-4-18(21(25)26)20-14(2)12-16(13-15(20)3)22-19-10-11-24(23-19)17-8-6-5-7-9-17/h5-13,18H,4H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyAAPNZBZTROABIE-UHFFFAOYSA-N
XLogP4.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetate
CID 23174537
[2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]phenyl] methyl carbonate
CID 67792763
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740
1-phenyl-N-(2,3,5,6-tetramethylphenyl)pyrazol-3-amine
CID 173348604
2-[2,3,5,6-tetramethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]acetic acid
CID 23174515
2-(4-methyl-2-oxo-1-phenyl-3-pyridinyl)butanoic acid
CID 68535624
4-[(1-phenylpyrazol-3-yl)amino]-2,6-bis(prop-2-enyl)phenol
CID 23174507
(2R)-N-[(2R)-butan-2-yl]-2-[(1-phenylpyrazol-3-yl)carbamoylamino]propanamide
CID 95239242
oxo-[[4-[(1-phenylpyrazol-3-yl)amino]phenyl]methyl]sulfanium
CID 175374186
4-(3-anilinopyrazol-1-yl)phenol
CID 21272353
N-[(2,5-dimethylphenyl)methyl]-1-phenylpyrazol-3-amine
CID 55923444
2-amino-N-(1-phenylpyrazol-3-yl)pentanamide;hydrochloride
CID 119278205

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid (CID 23174493) is 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid is CCC(C(=O)O)c1c(C)cc(Nc2ccn(-c3ccccc3)n2)cc1C.
What is the InChIKey of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid?
The InChIKey is AAPNZBZTROABIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-18(21(25)26)20-14(2)12-16(13-15(20)3)22-19-10-11-24(23-19)17-8-6-5-7-9-17/h5-13,18H,4H2,1-3H3,(H,22,23)(H,25,26).
What are the key properties of 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid?
2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(1-phenylpyrazol-3-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 23174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).