2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid

C12H17N3O4 — CID 67744655

IUPAC2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid
SMILESCC(=C(C(=O)O)C(=O)O)C(C)(C)Nc1cnn(C)c1
InChIInChI=1S/C12H17N3O4/c1-7(9(10(16)17)11(18)19)12(2,3)14-8-5-13-15(4)6-8/h5-6,14H,1-4H3,(H,16,17)(H,18,19)
InChIKeyCQWCDANMDNPXEL-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.10
Rot. Bonds5

About 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid

2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid (PubChem CID 67744655) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid.

Molecular Properties

Compound Name2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid
PubChem CID67744655
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid
SMILESCC(=C(C(=O)O)C(=O)O)C(C)(C)Nc1cnn(C)c1
InChIInChI=1S/C12H17N3O4/c1-7(9(10(16)17)11(18)19)12(2,3)14-8-5-13-15(4)6-8/h5-6,14H,1-4H3,(H,16,17)(H,18,19)
InChIKeyCQWCDANMDNPXEL-UHFFFAOYSA-N
XLogP1.10
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-[(1-methylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 76991406
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid
CID 127020438
2-(ethylamino)-2-methyl-N-(1-methylpyrazol-4-yl)propanamide
CID 62831574
3-amino-2,2,3-trimethyl-N-(1-methylpyrazol-4-yl)butanamide
CID 65264942
(1-methylpyrazol-4-yl)hydrazine;2,2,2-trifluoroacetic acid
CID 135303812
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76991902
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
2-amino-3-[(1-methylpyrazol-4-yl)amino]propanamide
CID 103256769
5-[(1-methylpyrazol-4-yl)amino]pentanoic acid
CID 79778286
3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide
CID 130157202
2-[tert-butyl-[(1-methylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79256591

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid?
The IUPAC name of 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid (CID 67744655) is 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid.
What is the SMILES notation for 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid?
The canonical SMILES for 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid is CC(=C(C(=O)O)C(=O)O)C(C)(C)Nc1cnn(C)c1.
What is the InChIKey of 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid?
The InChIKey is CQWCDANMDNPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(9(10(16)17)11(18)19)12(2,3)14-8-5-13-15(4)6-8/h5-6,14H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid?
2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid has a molecular weight of 267.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid is sourced from PubChem (CID 67744655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).