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

C12H14N4O3S — CID 19483141

IUPAC1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCc1nc(NC(=O)CCn2cc(C(=O)O)cn2)sc1C
InChIInChI=1S/C12H14N4O3S/c1-7-8(2)20-12(14-7)15-10(17)3-4-16-6-9(5-13-16)11(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyMNKCWDCVYILUHK-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.68
Rot. Bonds5

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

1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19483141) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19483141
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCc1nc(NC(=O)CCn2cc(C(=O)O)cn2)sc1C
InChIInChI=1S/C12H14N4O3S/c1-7-8(2)20-12(14-7)15-10(17)3-4-16-6-9(5-13-16)11(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyMNKCWDCVYILUHK-UHFFFAOYSA-N
XLogP1.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19483141) is 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid is Cc1nc(NC(=O)CCn2cc(C(=O)O)cn2)sc1C.
What is the InChIKey of 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is MNKCWDCVYILUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-8(2)20-12(14-7)15-10(17)3-4-16-6-9(5-13-16)11(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).