5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine

C13H14ClN3O — CID 117414117

IUPAC5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine
SMILESCC1(C)Cc2cc(Cl)cc(-c3cc(N)n[nH]3)c2O1
InChIInChI=1S/C13H14ClN3O/c1-13(2)6-7-3-8(14)4-9(12(7)18-13)10-5-11(15)17-16-10/h3-5H,6H2,1-2H3,(H3,15,16,17)
InChIKeyCFXZARPJCFQRFH-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.03
Rot. Bonds1

About 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine

5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine (PubChem CID 117414117) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine
PubChem CID117414117
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine
SMILESCC1(C)Cc2cc(Cl)cc(-c3cc(N)n[nH]3)c2O1
InChIInChI=1S/C13H14ClN3O/c1-13(2)6-7-3-8(14)4-9(12(7)18-13)10-5-11(15)17-16-10/h3-5H,6H2,1-2H3,(H3,15,16,17)
InChIKeyCFXZARPJCFQRFH-UHFFFAOYSA-N
XLogP3.03
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine (CID 117414117) is 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine is CC1(C)Cc2cc(Cl)cc(-c3cc(N)n[nH]3)c2O1.
What is the InChIKey of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine?
The InChIKey is CFXZARPJCFQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-13(2)6-7-3-8(14)4-9(12(7)18-13)10-5-11(15)17-16-10/h3-5H,6H2,1-2H3,(H3,15,16,17).
What are the key properties of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine?
5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine has a molecular weight of 263.73 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117414117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).