methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate

C15H20N4O2 — CID 54613638

IUPACmethyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(C)(C)C)[nH]n2)c(N)c1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)12-8-13(19-18-12)17-11-6-5-9(7-10(11)16)14(20)21-4/h5-8H,16H2,1-4H3,(H2,17,18,19)
InChIKeyCTCXFXWFPYPYLK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.82
Rot. Bonds3

About methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate

methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate (PubChem CID 54613638) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate
PubChem CID54613638
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(C)(C)C)[nH]n2)c(N)c1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)12-8-13(19-18-12)17-11-6-5-9(7-10(11)16)14(20)21-4/h5-8H,16H2,1-4H3,(H2,17,18,19)
InChIKeyCTCXFXWFPYPYLK-UHFFFAOYSA-N
XLogP2.82
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-((5-acetyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl) amino)benzoate
CID 121365398
Methyl 4-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
CID 134142067
methyl 4-((5-methyl-1H-pyrazol-3-yl)amino)-3-nitrobenzoate
CID 91058859
methyl 3-nitro-4-((5-phenyl-1H-pyrazol-3-yl)amino)benzoate
CID 91568181
methyl 4-({[(3-methyl-1H-pyrazol-5-yl)amino]carbonothioyl}amino)benzoate
CID 727258
methyl 4-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)benzoate
CID 2973426
ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
CID 45600613
Methyl 4-[(1-acetyl-3-tert-butyl-1H-pyrazol-5-yl)amino]-3-nitrobenzoate
CID 123154186
Ethyl 4-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]benzoate
CID 135009786
Ethyl 4-[(2,5-dimethylpyrazol-3-yl)amino]benzoate
CID 135038086
Ethyl 4-(5-amino-3-(phenylamino)-1h-pyrazole-4-carboxamido)benzoate
CID 155804065
methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate
CID 64523068

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate (CID 54613638) is methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate is COC(=O)c1ccc(Nc2cc(C(C)(C)C)[nH]n2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate?
The InChIKey is CTCXFXWFPYPYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)12-8-13(19-18-12)17-11-6-5-9(7-10(11)16)14(20)21-4/h5-8H,16H2,1-4H3,(H2,17,18,19).
What are the key properties of methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate?
methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]benzoate is sourced from PubChem (CID 54613638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).