4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid

C16H21N3O2 — CID 63040336

IUPAC4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCn1cc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-2-9-17-15(16(20)21)8-10-19-12-14(11-18-19)13-6-4-3-5-7-13/h3-7,11-12,15,17H,2,8-10H2,1H3,(H,20,21)
InChIKeyUBQUATYZRURFLZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.39
Rot. Bonds8

About 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid

4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid (PubChem CID 63040336) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid
PubChem CID63040336
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCn1cc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-2-9-17-15(16(20)21)8-10-19-12-14(11-18-19)13-6-4-3-5-7-13/h3-7,11-12,15,17H,2,8-10H2,1H3,(H,20,21)
InChIKeyUBQUATYZRURFLZ-UHFFFAOYSA-N
XLogP2.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-phenylpyrazol-1-yl)-N-propylpentan-1-amine
CID 62771348
N-ethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62771315
2,2-dimethyl-N-[2-(4-phenylpyrazol-1-yl)ethyl]propanamide
CID 121020143
(2S)-2-(4-phenylpyrazol-1-yl)-N-propylpropanamide
CID 100830723
ethyl 4-(4-bromopyrazol-1-yl)-2-(propylamino)butanoate
CID 63041254
ethyl 4-(4-chloropyrazol-1-yl)-2-(propylamino)butanoate
CID 63040126
1-(4-phenylpyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 62770090
methyl 2-(ethylamino)-3-(4-phenylpyrazol-1-yl)propanoate
CID 62771523
5-(4-phenylpyrazol-1-yl)pentan-2-one
CID 55113154
N-[2-(4-phenylpyrazol-1-yl)ethyl]formamide
CID 118524294
2-(2-pyrazol-1-ylethylamino)hexanoic acid
CID 103247140
2-fluoro-N-[2-(4-phenylpyrazol-1-yl)ethyl]benzamide
CID 121020133

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid?
The IUPAC name of 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid (CID 63040336) is 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid is CCCNC(CCn1cc(-c2ccccc2)cn1)C(=O)O.
What is the InChIKey of 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid?
The InChIKey is UBQUATYZRURFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-9-17-15(16(20)21)8-10-19-12-14(11-18-19)13-6-4-3-5-7-13/h3-7,11-12,15,17H,2,8-10H2,1H3,(H,20,21).
What are the key properties of 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid?
4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylpyrazol-1-yl)-2-(propylamino)butanoic acid is sourced from PubChem (CID 63040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).