methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate

C14H17N3O3 — CID 116802581

IUPACmethyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate
SMILESCCCn1cc(Oc2c(N)cccc2C(=O)OC)cn1
InChIInChI=1S/C14H17N3O3/c1-3-7-17-9-10(8-16-17)20-13-11(14(18)19-2)5-4-6-12(13)15/h4-6,8-9H,3,7,15H2,1-2H3
InChIKeyRABRTZUTIRWTBY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate

methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate (PubChem CID 116802581) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate
PubChem CID116802581
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate
SMILESCCCn1cc(Oc2c(N)cccc2C(=O)OC)cn1
InChIInChI=1S/C14H17N3O3/c1-3-7-17-9-10(8-16-17)20-13-11(14(18)19-2)5-4-6-12(13)15/h4-6,8-9H,3,7,15H2,1-2H3
InChIKeyRABRTZUTIRWTBY-UHFFFAOYSA-N
XLogP2.45
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 107198187
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 107112612
methyl 3-amino-2-(3-ethylphenoxy)benzoate
CID 115935681
1-[2-(1-propylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801605
methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
CID 115935607
3-amino-N-ethyl-4-(1-propylpyrazol-4-yl)oxybenzamide
CID 116800376
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
methyl 3-amino-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzoate
CID 103175372
3-chloro-2-(1-propylpyrazol-4-yl)oxybenzaldehyde
CID 114067265
4-amino-N,N-dimethyl-2-(1-propylpyrazol-4-yl)oxybenzamide
CID 116800467

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate?
The IUPAC name of methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate (CID 116802581) is methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate.
What is the SMILES notation for methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate?
The canonical SMILES for methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate is CCCn1cc(Oc2c(N)cccc2C(=O)OC)cn1.
What is the InChIKey of methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate?
The InChIKey is RABRTZUTIRWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-7-17-9-10(8-16-17)20-13-11(14(18)19-2)5-4-6-12(13)15/h4-6,8-9H,3,7,15H2,1-2H3.
What are the key properties of methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate?
methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate has a molecular weight of 275.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1-propylpyrazol-4-yl)oxybenzoate is sourced from PubChem (CID 116802581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).