4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine

C18H17Cl2F3N6O — CID 57413779

IUPAC4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCCOc1nccnc1-n1nc(C(F)(F)F)c(-c2cc(Cl)c(N(C)C)c(Cl)c2)c1N
InChIInChI=1S/C18H17Cl2F3N6O/c1-4-30-17-16(25-5-6-26-17)29-15(24)12(14(27-29)18(21,22)23)9-7-10(19)13(28(2)3)11(20)8-9/h5-8H,4,24H2,1-3H3
InChIKeyPUAAPBBXXVGAJX-UHFFFAOYSA-N
MW461.28 g/mol
LogP4.70
Rot. Bonds5

About 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine

4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 57413779) has the molecular formula C18H17Cl2F3N6O and a molecular weight of 461.28 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID57413779
Molecular FormulaC18H17Cl2F3N6O
Molecular Weight461.28 g/mol
Exact Mass460.08
IUPAC Name4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCCOc1nccnc1-n1nc(C(F)(F)F)c(-c2cc(Cl)c(N(C)C)c(Cl)c2)c1N
InChIInChI=1S/C18H17Cl2F3N6O/c1-4-30-17-16(25-5-6-26-17)29-15(24)12(14(27-29)18(21,22)23)9-7-10(19)13(28(2)3)11(20)8-9/h5-8H,4,24H2,1-3H3
InChIKeyPUAAPBBXXVGAJX-UHFFFAOYSA-N
XLogP4.70
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine (CID 57413779) is 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine is CCOc1nccnc1-n1nc(C(F)(F)F)c(-c2cc(Cl)c(N(C)C)c(Cl)c2)c1N.
What is the InChIKey of 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is PUAAPBBXXVGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N6O/c1-4-30-17-16(25-5-6-26-17)29-15(24)12(14(27-29)18(21,22)23)9-7-10(19)13(28(2)3)11(20)8-9/h5-8H,4,24H2,1-3H3.
What are the key properties of 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 461.28 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-(dimethylamino)phenyl]-1-(3-ethoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 57413779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).