3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide

C12H17N4OS+ — CID 140917530

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide
SMILESCc1c[nH+]c(NC(=O)CCc2c(C)n[nH]c2C)s1
InChIInChI=1S/C12H16N4OS/c1-7-6-13-12(18-7)14-11(17)5-4-10-8(2)15-16-9(10)3/h6H,4-5H2,1-3H3,(H,15,16)(H,13,14,17)/p+1
InChIKeyCNLBVIRXCAXPMR-UHFFFAOYSA-O
MW265.36 g/mol
LogP1.78
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide (PubChem CID 140917530) has the molecular formula C12H17N4OS+ and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide
PubChem CID140917530
Molecular FormulaC12H17N4OS+
Molecular Weight265.36 g/mol
Exact Mass265.11
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide
SMILESCc1c[nH+]c(NC(=O)CCc2c(C)n[nH]c2C)s1
InChIInChI=1S/C12H16N4OS/c1-7-6-13-12(18-7)14-11(17)5-4-10-8(2)15-16-9(10)3/h6H,4-5H2,1-3H3,(H,15,16)(H,13,14,17)/p+1
InChIKeyCNLBVIRXCAXPMR-UHFFFAOYSA-O
XLogP1.78
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide (CID 140917530) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide is Cc1c[nH+]c(NC(=O)CCc2c(C)n[nH]c2C)s1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide?
The InChIKey is CNLBVIRXCAXPMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4OS/c1-7-6-13-12(18-7)14-11(17)5-4-10-8(2)15-16-9(10)3/h6H,4-5H2,1-3H3,(H,15,16)(H,13,14,17)/p+1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide has a molecular weight of 265.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-methyl-1,3-thiazol-3-ium-2-yl)propanamide is sourced from PubChem (CID 140917530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).