3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid

C16H17N3O3 — CID 98831141

IUPAC3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
SMILESCn1nccc1/C=C/C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H17N3O3/c1-19-14(8-10-18-19)5-6-15(20)17-9-7-12-3-2-4-13(11-12)16(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,17,20)(H,21,22)/b6-5+
InChIKeyHPISLMCPMLHEIW-AATRIKPKSA-N
MW299.33 g/mol
LogP1.49
Rot. Bonds6

About 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid

3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid (PubChem CID 98831141) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
PubChem CID98831141
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
SMILESCn1nccc1/C=C/C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H17N3O3/c1-19-14(8-10-18-19)5-6-15(20)17-9-7-12-3-2-4-13(11-12)16(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,17,20)(H,21,22)/b6-5+
InChIKeyHPISLMCPMLHEIW-AATRIKPKSA-N
XLogP1.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.49
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)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77111052
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
CID 76930231
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103801130
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[(2-methylfuran-3-carbonyl)amino]ethyl]benzoic acid
CID 63793514
(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103877666
3-[2-[(2-cyclopentylpyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 120535538
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid (CID 98831141) is 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid is Cn1nccc1/C=C/C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid?
The InChIKey is HPISLMCPMLHEIW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-19-14(8-10-18-19)5-6-15(20)17-9-7-12-3-2-4-13(11-12)16(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,17,20)(H,21,22)/b6-5+.
What are the key properties of 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid?
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 98831141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).