2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid

C14H21N3O3 — CID 43630682

IUPAC2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-5-6-12(14(19)20)15-13(18)8-7-11-9(2)16-17(4)10(11)3/h7-8,12H,5-6H2,1-4H3,(H,15,18)(H,19,20)/b8-7+
InChIKeyWNNYLRQGWHEMKT-BQYQJAHWSA-N
MW279.34 g/mol
LogP1.42
Rot. Bonds6

About 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid

2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43630682) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43630682
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-5-6-12(14(19)20)15-13(18)8-7-11-9(2)16-17(4)10(11)3/h7-8,12H,5-6H2,1-4H3,(H,15,18)(H,19,20)/b8-7+
InChIKeyWNNYLRQGWHEMKT-BQYQJAHWSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.42
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

(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 107820947
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43356410
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pentanoic acid
CID 65055851
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]pentanoic acid
CID 43631836
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 104630543

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 43630682) is 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid is CCCC(NC(=O)/C=C/c1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is WNNYLRQGWHEMKT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-6-12(14(19)20)15-13(18)8-7-11-9(2)16-17(4)10(11)3/h7-8,12H,5-6H2,1-4H3,(H,15,18)(H,19,20)/b8-7+.
What are the key properties of 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43630682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).