4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid

C19H18N6O2S — CID 167861804

IUPAC4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid
SMILESCN(Cc1cnc(-n2cccn2)s1)Cc1cn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C19H18N6O2S/c1-23(13-16-10-20-19(28-16)24-9-5-8-21-24)11-14-12-25(22-17(14)18(26)27)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,26,27)
InChIKeyMASOHKPERKWCOE-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.84
Rot. Bonds7

About 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid

4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 167861804) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid
PubChem CID167861804
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid
SMILESCN(Cc1cnc(-n2cccn2)s1)Cc1cn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C19H18N6O2S/c1-23(13-16-10-20-19(28-16)24-9-5-8-21-24)11-14-12-25(22-17(14)18(26)27)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,26,27)
InChIKeyMASOHKPERKWCOE-UHFFFAOYSA-N
XLogP2.84
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid (CID 167861804) is 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid is CN(Cc1cnc(-n2cccn2)s1)Cc1cn(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is MASOHKPERKWCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-23(13-16-10-20-19(28-16)24-9-5-8-21-24)11-14-12-25(22-17(14)18(26)27)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,26,27).
What are the key properties of 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid?
4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 394.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methyl]amino]methyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167861804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).