2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid

C12H17N3O3 — CID 76992644

IUPAC2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C12H17N3O3/c1-8(9(2)12(17)18)11(16)14(3)6-10-5-13-15(4)7-10/h5,7H,6H2,1-4H3,(H,17,18)
InChIKeyNXPFUPTZQLGKED-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds4

About 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76992644) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID76992644
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C12H17N3O3/c1-8(9(2)12(17)18)11(16)14(3)6-10-5-13-15(4)7-10/h5,7H,6H2,1-4H3,(H,17,18)
InChIKeyNXPFUPTZQLGKED-UHFFFAOYSA-N
XLogP0.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-(azetidin-3-ylidene)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 116676180
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
2-[carboxymethyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63644606
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
2-amino-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 61265030
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63784679
(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 55167727
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
2-cyano-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 61442217
cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114091934

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 76992644) is 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)Cc1cnn(C)c1.
What is the InChIKey of 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NXPFUPTZQLGKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(9(2)12(17)18)11(16)14(3)6-10-5-13-15(4)7-10/h5,7H,6H2,1-4H3,(H,17,18).
What are the key properties of 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).