4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine

C16H10ClF6N5O — CID 87179222

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCOc1nccnc1-n1nc(C(F)(F)F)c(-c2cc(Cl)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C16H10ClF6N5O/c1-29-14-13(25-2-3-26-14)28-12(24)10(11(27-28)16(21,22)23)7-4-8(15(18,19)20)6-9(17)5-7/h2-6H,24H2,1H3
InChIKeyPVSFZUALZLADOE-UHFFFAOYSA-N
MW437.73 g/mol
LogP4.61
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine

4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 87179222) has the molecular formula C16H10ClF6N5O and a molecular weight of 437.73 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID87179222
Molecular FormulaC16H10ClF6N5O
Molecular Weight437.73 g/mol
Exact Mass437.05
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCOc1nccnc1-n1nc(C(F)(F)F)c(-c2cc(Cl)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C16H10ClF6N5O/c1-29-14-13(25-2-3-26-14)28-12(24)10(11(27-28)16(21,22)23)7-4-8(15(18,19)20)6-9(17)5-7/h2-6H,24H2,1H3
InChIKeyPVSFZUALZLADOE-UHFFFAOYSA-N
XLogP4.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine (CID 87179222) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine is COc1nccnc1-n1nc(C(F)(F)F)c(-c2cc(Cl)cc(C(F)(F)F)c2)c1N.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is PVSFZUALZLADOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N5O/c1-29-14-13(25-2-3-26-14)28-12(24)10(11(27-28)16(21,22)23)7-4-8(15(18,19)20)6-9(17)5-7/h2-6H,24H2,1H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine?
4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 437.73 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(3-methoxypyrazin-2-yl)-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 87179222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).