3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid

C17H19N3O3 — CID 127265525

IUPAC3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)NCCC(=O)O
InChIInChI=1S/C17H19N3O3/c1-12-15(8-9-16(21)18-11-10-17(22)23)13(2)20(19-12)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyMTPIPQYSFLEEHM-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.09
Rot. Bonds6

About 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid

3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid (PubChem CID 127265525) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
PubChem CID127265525
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)NCCC(=O)O
InChIInChI=1S/C17H19N3O3/c1-12-15(8-9-16(21)18-11-10-17(22)23)13(2)20(19-12)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyMTPIPQYSFLEEHM-UHFFFAOYSA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 55440681
(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 31797817
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
(E)-N-(3-cyclohexyloxypropyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 38715561
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
CID 10808475
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
The IUPAC name of 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid (CID 127265525) is 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid is Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
The InChIKey is MTPIPQYSFLEEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-15(8-9-16(21)18-11-10-17(22)23)13(2)20(19-12)14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 127265525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).