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

C14H15N3O3 — CID 60933846

IUPAC4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C14H15N3O3/c18-13(6-7-14(19)20)16-12-4-2-11(3-5-12)10-17-9-1-8-15-17/h1-5,8-9H,6-7,10H2,(H,16,18)(H,19,20)
InChIKeyBKVXDYVLFPAHMP-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.73
Rot. Bonds6

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

4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid (PubChem CID 60933846) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
PubChem CID60933846
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C14H15N3O3/c18-13(6-7-14(19)20)16-12-4-2-11(3-5-12)10-17-9-1-8-15-17/h1-5,8-9H,6-7,10H2,(H,16,18)(H,19,20)
InChIKeyBKVXDYVLFPAHMP-UHFFFAOYSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 60933639
5-hydroxy-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 79199425
3-(cyclopropylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 60927530
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
2-[[4-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 60934231
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
1-amino-N-[4-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119715469
2-amino-2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 79804775
N-[4-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 47254879
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 87046483

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid (CID 60933846) is 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
The InChIKey is BKVXDYVLFPAHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13(6-7-14(19)20)16-12-4-2-11(3-5-12)10-17-9-1-8-15-17/h1-5,8-9H,6-7,10H2,(H,16,18)(H,19,20).
What are the key properties of 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid?
4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid is sourced from PubChem (CID 60933846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).