(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate

C14H13N3O3 — CID 62127700

IUPAC(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
SMILESCn1cc(COC(=O)c2cc3cc(N)ccc3o2)cn1
InChIInChI=1S/C14H13N3O3/c1-17-7-9(6-16-17)8-19-14(18)13-5-10-4-11(15)2-3-12(10)20-13/h2-7H,8,15H2,1H3
InChIKeyKWOCCRGMWLMKEF-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.11
Rot. Bonds3

About (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate

(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate (PubChem CID 62127700) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
PubChem CID62127700
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
SMILESCn1cc(COC(=O)c2cc3cc(N)ccc3o2)cn1
InChIInChI=1S/C14H13N3O3/c1-17-7-9(6-16-17)8-19-14(18)13-5-10-4-11(15)2-3-12(10)20-13/h2-7H,8,15H2,1H3
InChIKeyKWOCCRGMWLMKEF-UHFFFAOYSA-N
XLogP2.11
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.11
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

pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
CID 62700525
(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387
2-(1-methylimidazol-2-yl)ethyl 5-amino-1-benzofuran-2-carboxylate
CID 114531043
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
CID 103002356
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893044
(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 62127530

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate?
The IUPAC name of (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate (CID 62127700) is (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate.
What is the SMILES notation for (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate?
The canonical SMILES for (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate is Cn1cc(COC(=O)c2cc3cc(N)ccc3o2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate?
The InChIKey is KWOCCRGMWLMKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-17-7-9(6-16-17)8-19-14(18)13-5-10-4-11(15)2-3-12(10)20-13/h2-7H,8,15H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate?
(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate is sourced from PubChem (CID 62127700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).