1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C12H14N4O3S — CID 19470959

IUPAC1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nc(NC(=O)C(C)n2cc(C(=O)O)cn2)sc1C
InChIInChI=1S/C12H14N4O3S/c1-6-8(3)20-12(14-6)15-10(17)7(2)16-5-9(4-13-16)11(18)19/h4-5,7H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyPBSFIGUBWGBYAN-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.85
Rot. Bonds4

About 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19470959) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19470959
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nc(NC(=O)C(C)n2cc(C(=O)O)cn2)sc1C
InChIInChI=1S/C12H14N4O3S/c1-6-8(3)20-12(14-6)15-10(17)7(2)16-5-9(4-13-16)11(18)19/h4-5,7H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyPBSFIGUBWGBYAN-UHFFFAOYSA-N
XLogP1.85
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19470959) is 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is Cc1nc(NC(=O)C(C)n2cc(C(=O)O)cn2)sc1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is PBSFIGUBWGBYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-6-8(3)20-12(14-6)15-10(17)7(2)16-5-9(4-13-16)11(18)19/h4-5,7H,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).