4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid

C16H21N3O2 — CID 65057076

IUPAC4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid
SMILESCC(c1cnn(C)c1)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13(14-11-17-18(2)12-14)19(10-6-9-16(20)21)15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyMKQSWKBXKLPXSB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds7

About 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid

4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid (PubChem CID 65057076) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid
PubChem CID65057076
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid
SMILESCC(c1cnn(C)c1)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13(14-11-17-18(2)12-14)19(10-6-9-16(20)21)15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyMKQSWKBXKLPXSB-UHFFFAOYSA-N
XLogP2.85
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid
CID 65059755
2-[ethyl-[1-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
CID 65063078
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 115290306
4-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43361582
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3-[(1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61198142
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116604936

Frequently Asked Questions

What is the IUPAC name of 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid?
The IUPAC name of 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid (CID 65057076) is 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid.
What is the SMILES notation for 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid?
The canonical SMILES for 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid is CC(c1cnn(C)c1)N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid?
The InChIKey is MKQSWKBXKLPXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(14-11-17-18(2)12-14)19(10-6-9-16(20)21)15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid?
4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid is sourced from PubChem (CID 65057076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).