4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid

C12H15N3O2S — CID 56880375

IUPAC4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1ccsc1CN(C)Cc1cn[nH]c1C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-8-3-4-18-10(8)7-15(2)6-9-5-13-14-11(9)12(16)17/h3-5H,6-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyABWPVQONCXXACY-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.11
Rot. Bonds5

About 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid

4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 56880375) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID56880375
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1ccsc1CN(C)Cc1cn[nH]c1C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-8-3-4-18-10(8)7-15(2)6-9-5-13-14-11(9)12(16)17/h3-5H,6-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyABWPVQONCXXACY-UHFFFAOYSA-N
XLogP2.11
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid (CID 56880375) is 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid is Cc1ccsc1CN(C)Cc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ABWPVQONCXXACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-3-4-18-10(8)7-15(2)6-9-5-13-14-11(9)12(16)17/h3-5H,6-7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 265.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 56880375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).