4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid

C13H14N4O3S — CID 77002576

IUPAC4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)C=Cc2cnn(C)c2)sc1C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-8-12(13(19)20)21-11(16-8)6-14-10(18)4-3-9-5-15-17(2)7-9/h3-5,7H,6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyPYHVIGVZXKEPHZ-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.21
Rot. Bonds5

About 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 77002576) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID77002576
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)C=Cc2cnn(C)c2)sc1C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-8-12(13(19)20)21-11(16-8)6-14-10(18)4-3-9-5-15-17(2)7-9/h3-5,7H,6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyPYHVIGVZXKEPHZ-UHFFFAOYSA-N
XLogP1.21
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19571682
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19292725
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110461265
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628045
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457633
4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
4-methyl-2-[[(1-methylpyrazol-3-yl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628855
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103843789

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid (CID 77002576) is 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)C=Cc2cnn(C)c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PYHVIGVZXKEPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-12(13(19)20)21-11(16-8)6-14-10(18)4-3-9-5-15-17(2)7-9/h3-5,7H,6H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 77002576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).