1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine

C17H10ClF6N3 — CID 2743448

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine
SMILESNc1c(-c2ccc(Cl)cc2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10ClF6N3/c18-12-3-1-9(2-4-12)14-8-26-27(15(14)25)13-6-10(16(19,20)21)5-11(7-13)17(22,23)24/h1-8H,25H2
InChIKeyAEVOAZNEXMLIQS-UHFFFAOYSA-N
MW405.73 g/mol
LogP5.81
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine

1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine (PubChem CID 2743448) has the molecular formula C17H10ClF6N3 and a molecular weight of 405.73 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine
PubChem CID2743448
Molecular FormulaC17H10ClF6N3
Molecular Weight405.73 g/mol
Exact Mass405.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine
SMILESNc1c(-c2ccc(Cl)cc2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10ClF6N3/c18-12-3-1-9(2-4-12)14-8-26-27(15(14)25)13-6-10(16(19,20)21)5-11(7-13)17(22,23)24/h1-8H,25H2
InChIKeyAEVOAZNEXMLIQS-UHFFFAOYSA-N
XLogP5.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.73
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine (CID 2743448) is 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine is Nc1c(-c2ccc(Cl)cc2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine?
The InChIKey is AEVOAZNEXMLIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N3/c18-12-3-1-9(2-4-12)14-8-26-27(15(14)25)13-6-10(16(19,20)21)5-11(7-13)17(22,23)24/h1-8H,25H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine?
1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine has a molecular weight of 405.73 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)pyrazol-5-amine is sourced from PubChem (CID 2743448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).