methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate

C15H18IN3O2 — CID 137428000

IUPACmethyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate
SMILESCCCC(I)c1cc(N)n(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H18IN3O2/c1-3-4-12(16)13-9-14(17)19(18-13)11-7-5-10(6-8-11)15(20)21-2/h5-9,12H,3-4,17H2,1-2H3
InChIKeyKOODJZOMZLEPKY-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate

methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate (PubChem CID 137428000) has the molecular formula C15H18IN3O2 and a molecular weight of 399.23 g/mol. Its IUPAC name is methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate
PubChem CID137428000
Molecular FormulaC15H18IN3O2
Molecular Weight399.23 g/mol
Exact Mass399.04
IUPAC Namemethyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate
SMILESCCCC(I)c1cc(N)n(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H18IN3O2/c1-3-4-12(16)13-9-14(17)19(18-13)11-7-5-10(6-8-11)15(20)21-2/h5-9,12H,3-4,17H2,1-2H3
InChIKeyKOODJZOMZLEPKY-UHFFFAOYSA-N
XLogP3.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
1-(4-methoxycarbonylphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361807
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 162378113
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate (CID 137428000) is methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate is CCCC(I)c1cc(N)n(-c2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate?
The InChIKey is KOODJZOMZLEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O2/c1-3-4-12(16)13-9-14(17)19(18-13)11-7-5-10(6-8-11)15(20)21-2/h5-9,12H,3-4,17H2,1-2H3.
What are the key properties of methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate?
methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate has a molecular weight of 399.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-3-(1-iodobutyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 137428000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).