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

C13H20N4O3 — CID 103802830

IUPAC2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H20N4O3/c1-15(2)8-9-17(10-13(19)20)12(18)5-4-11-6-7-14-16(11)3/h4-7H,8-10H2,1-3H3,(H,19,20)/b5-4+
InChIKeyZDXGHNLSUUAZCW-SNAWJCMRSA-N
MW280.33 g/mol
LogP-0.09
Rot. Bonds7

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

2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 103802830) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
PubChem CID103802830
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H20N4O3/c1-15(2)8-9-17(10-13(19)20)12(18)5-4-11-6-7-14-16(11)3/h4-7H,8-10H2,1-3H3,(H,19,20)/b5-4+
InChIKeyZDXGHNLSUUAZCW-SNAWJCMRSA-N
XLogP-0.09
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 107434013
N,N-bis(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 61235651
2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 103802863
(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide
CID 54917485
methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
CID 55008293
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
2-[ethyl-(2-methylpyrazole-3-carbonyl)amino]acetic acid
CID 61011424
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl 2-[cyclopropyl-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetate
CID 76903596
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
2-[(2-methylpyrazole-3-carbonyl)-propylamino]acetic acid
CID 61006717

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (CID 103802830) is 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)/C=C/c1ccnn1C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is ZDXGHNLSUUAZCW-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-15(2)8-9-17(10-13(19)20)12(18)5-4-11-6-7-14-16(11)3/h4-7H,8-10H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 280.33 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 103802830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).