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

C18H17N3O2 — CID 99796602

IUPAC4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c22-18(23)15-8-6-13(7-9-15)10-19-11-16-12-20-21-17(16)14-4-2-1-3-5-14/h1-9,12,19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyXMGMLLQODAKVTH-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.06
Rot. Bonds6

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

4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 99796602) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID99796602
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c22-18(23)15-8-6-13(7-9-15)10-19-11-16-12-20-21-17(16)14-4-2-1-3-5-14/h1-9,12,19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyXMGMLLQODAKVTH-UHFFFAOYSA-N
XLogP3.06
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid (CID 99796602) is 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is XMGMLLQODAKVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-18(23)15-8-6-13(7-9-15)10-19-11-16-12-20-21-17(16)14-4-2-1-3-5-14/h1-9,12,19H,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid?
4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 99796602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).