4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid

C15H19N3O2 — CID 43774375

IUPAC4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid
SMILESCC(C)(C)n1cc(CNc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)18-10-11(9-17-18)8-16-13-6-4-12(5-7-13)14(19)20/h4-7,9-10,16H,8H2,1-3H3,(H,19,20)
InChIKeyOKTWSZFPNUEUEZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.95
Rot. Bonds4

About 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid

4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 43774375) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID43774375
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid
SMILESCC(C)(C)n1cc(CNc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)18-10-11(9-17-18)8-16-13-6-4-12(5-7-13)14(19)20/h4-7,9-10,16H,8H2,1-3H3,(H,19,20)
InChIKeyOKTWSZFPNUEUEZ-UHFFFAOYSA-N
XLogP2.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
CID 43762334
methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
CID 43774429
4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
CID 107679293
methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-2-methylpropanoate
CID 43787222
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
methyl 2-(1-tert-butylpyrazol-4-yl)acetate
CID 89006356
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
N-methyl-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 107095654
ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
6-[(1-tert-butylpyrazol-4-yl)methylamino]hexan-1-ol
CID 103924056
5-[(1-tert-butylpyrazol-4-yl)methylamino]pentanamide
CID 106234065
4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid
CID 122032636

Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid (CID 43774375) is 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid is CC(C)(C)n1cc(CNc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is OKTWSZFPNUEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)18-10-11(9-17-18)8-16-13-6-4-12(5-7-13)14(19)20/h4-7,9-10,16H,8H2,1-3H3,(H,19,20).
What are the key properties of 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid?
4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 43774375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).