3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine

C14H17F2N3O2 — CID 117478815

IUPAC3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine
SMILESCOc1cc(-c2cc(N)n(C)n2)c(C(C)(F)F)cc1OC
InChIInChI=1S/C14H17F2N3O2/c1-14(15,16)9-6-12(21-4)11(20-3)5-8(9)10-7-13(17)19(2)18-10/h5-7H,17H2,1-4H3
InChIKeyGEBSTUZZHGYNPJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.80
Rot. Bonds4

About 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine

3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine (PubChem CID 117478815) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine
PubChem CID117478815
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine
SMILESCOc1cc(-c2cc(N)n(C)n2)c(C(C)(F)F)cc1OC
InChIInChI=1S/C14H17F2N3O2/c1-14(15,16)9-6-12(21-4)11(20-3)5-8(9)10-7-13(17)19(2)18-10/h5-7H,17H2,1-4H3
InChIKeyGEBSTUZZHGYNPJ-UHFFFAOYSA-N
XLogP2.80
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine (CID 117478815) is 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine is COc1cc(-c2cc(N)n(C)n2)c(C(C)(F)F)cc1OC.
What is the InChIKey of 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine?
The InChIKey is GEBSTUZZHGYNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-14(15,16)9-6-12(21-4)11(20-3)5-8(9)10-7-13(17)19(2)18-10/h5-7H,17H2,1-4H3.
What are the key properties of 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine?
3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine has a molecular weight of 297.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 117478815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).