4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid

C16H15N3O2S — CID 99782133

IUPAC4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C16H15N3O2S/c20-16(21)12-5-3-11(4-6-12)8-17-9-13-10-18-19-15(13)14-2-1-7-22-14/h1-7,10,17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyUPCIRPPHXAIHHP-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.13
Rot. Bonds6

About 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid

4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 99782133) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID99782133
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C16H15N3O2S/c20-16(21)12-5-3-11(4-6-12)8-17-9-13-10-18-19-15(13)14-2-1-7-22-14/h1-7,10,17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyUPCIRPPHXAIHHP-UHFFFAOYSA-N
XLogP3.13
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(2E)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 9650266
5-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid
CID 12189105
3-(thiophen-3-yl)-1H-pyrazole-4-carboxylic acid
CID 62091546
5-(1H-pyrazol-4-yl)thiophene-3-carboxylic acid hydrochloride
CID 137951755
4-thiophen-2-yl-1H-benzo[g]indazole-7-carboxylic acid
CID 60150039
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid
CID 43774361
5-(1H-Pyrazol-4-YL)thiophene-3-carboxylic acid
CID 58110193
5-[1-[2-[4-(Trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 58657151
[4-(2-fluoro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 68100215
4-(4-fluoro-1H-pyrazol-5-yl)thiophene-2-carboxylic acid
CID 152301611
5-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-pyrazole-4-carboxamide
CID 111441671
5-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-1H-pyrazole-4-carboxamide
CID 111442270

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid (CID 99782133) is 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cn[nH]c2-c2cccs2)cc1.
What is the InChIKey of 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is UPCIRPPHXAIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-16(21)12-5-3-11(4-6-12)8-17-9-13-10-18-19-15(13)14-2-1-7-22-14/h1-7,10,17H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 99782133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).