3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine

C19H21N5O2 — CID 167462437

IUPAC3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2ccc(Oc3cccc4c3C(C)(C)CO4)nc2)n1
InChIInChI=1S/C19H21N5O2/c1-19(2)11-25-14-5-4-6-15(17(14)19)26-16-8-7-12(9-21-16)22-18-13(20)10-24(3)23-18/h4-10H,11,20H2,1-3H3,(H,22,23)
InChIKeyWEGGUOCXGHJQQU-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.60
Rot. Bonds4

About 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine

3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine (PubChem CID 167462437) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine
PubChem CID167462437
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2ccc(Oc3cccc4c3C(C)(C)CO4)nc2)n1
InChIInChI=1S/C19H21N5O2/c1-19(2)11-25-14-5-4-6-15(17(14)19)26-16-8-7-12(9-21-16)22-18-13(20)10-24(3)23-18/h4-10H,11,20H2,1-3H3,(H,22,23)
InChIKeyWEGGUOCXGHJQQU-UHFFFAOYSA-N
XLogP3.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine?
The IUPAC name of 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine (CID 167462437) is 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine.
What is the SMILES notation for 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine?
The canonical SMILES for 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine is Cn1cc(N)c(Nc2ccc(Oc3cccc4c3C(C)(C)CO4)nc2)n1.
What is the InChIKey of 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine?
The InChIKey is WEGGUOCXGHJQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-19(2)11-25-14-5-4-6-15(17(14)19)26-16-8-7-12(9-21-16)22-18-13(20)10-24(3)23-18/h4-10H,11,20H2,1-3H3,(H,22,23).
What are the key properties of 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine?
3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine has a molecular weight of 351.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-1-methylpyrazole-3,4-diamine is sourced from PubChem (CID 167462437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).