2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid

C14H17N3O2 — CID 115353094

IUPAC2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
SMILESCCC(Nc1ccc(Cn2cccn2)cc1)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-2-13(14(18)19)16-12-6-4-11(5-7-12)10-17-9-3-8-15-17/h3-9,13,16H,2,10H2,1H3,(H,18,19)
InChIKeyGIILJFYDSFTYCP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds6

About 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid

2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid (PubChem CID 115353094) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
PubChem CID115353094
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
SMILESCCC(Nc1ccc(Cn2cccn2)cc1)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-2-13(14(18)19)16-12-6-4-11(5-7-12)10-17-9-3-8-15-17/h3-9,13,16H,2,10H2,1H3,(H,18,19)
InChIKeyGIILJFYDSFTYCP-UHFFFAOYSA-N
XLogP2.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-(pyrazol-1-ylmethyl)aniline
CID 54863485
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
N-(1-ethylsulfonylpropan-2-yl)-4-(pyrazol-1-ylmethyl)aniline
CID 104663721
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 60933846
2-[[4-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 60934231
3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
CID 119220723
(2R)-2-amino-4-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 104902970
2-(pyridin-3-ylamino)butanoic acid
CID 90735092
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
N-(1,1-diphenylpropan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46432019
2-amino-2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 79804775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
The IUPAC name of 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid (CID 115353094) is 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid.
What is the SMILES notation for 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
The canonical SMILES for 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid is CCC(Nc1ccc(Cn2cccn2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
The InChIKey is GIILJFYDSFTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-13(14(18)19)16-12-6-4-11(5-7-12)10-17-9-3-8-15-17/h3-9,13,16H,2,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid is sourced from PubChem (CID 115353094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).