4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid

C16H18N4O2 — CID 170356611

IUPAC4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
SMILESCC(C)n1nccc1CN(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18N4O2/c1-12(2)20-15(7-8-18-20)10-19(11-17)9-13-3-5-14(6-4-13)16(21)22/h3-8,12H,9-10H2,1-2H3,(H,21,22)
InChIKeyBJQUQFISGQCAJY-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.65
Rot. Bonds6

About 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid

4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid (PubChem CID 170356611) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
PubChem CID170356611
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
SMILESCC(C)n1nccc1CN(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18N4O2/c1-12(2)20-15(7-8-18-20)10-19(11-17)9-13-3-5-14(6-4-13)16(21)22/h3-8,12H,9-10H2,1-2H3,(H,21,22)
InChIKeyBJQUQFISGQCAJY-UHFFFAOYSA-N
XLogP2.65
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid (CID 170356611) is 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid is CC(C)n1nccc1CN(C#N)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is BJQUQFISGQCAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-12(2)20-15(7-8-18-20)10-19(11-17)9-13-3-5-14(6-4-13)16(21)22/h3-8,12H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 298.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyano-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 170356611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).