3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine

C13H14F3N3O — CID 117459276

IUPAC3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine
SMILESCOc1c(F)cc(C(C)(F)F)cc1-c1cc(N)n(C)n1
InChIInChI=1S/C13H14F3N3O/c1-13(15,16)7-4-8(12(20-3)9(14)5-7)10-6-11(17)19(2)18-10/h4-6H,17H2,1-3H3
InChIKeySIRLDCUAYDCQPD-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.93
Rot. Bonds3

About 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine

3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine (PubChem CID 117459276) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine
PubChem CID117459276
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine
SMILESCOc1c(F)cc(C(C)(F)F)cc1-c1cc(N)n(C)n1
InChIInChI=1S/C13H14F3N3O/c1-13(15,16)7-4-8(12(20-3)9(14)5-7)10-6-11(17)19(2)18-10/h4-6H,17H2,1-3H3
InChIKeySIRLDCUAYDCQPD-UHFFFAOYSA-N
XLogP2.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine (CID 117459276) is 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine is COc1c(F)cc(C(C)(F)F)cc1-c1cc(N)n(C)n1.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine?
The InChIKey is SIRLDCUAYDCQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-13(15,16)7-4-8(12(20-3)9(14)5-7)10-6-11(17)19(2)18-10/h4-6H,17H2,1-3H3.
What are the key properties of 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine?
3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine has a molecular weight of 285.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 117459276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).