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

C20H12ClF6N5 — CID 171789498

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H12ClF6N5/c21-13-9-11(8-12(10-13)19(22,23)24)16-17(20(25,26)27)30-32(18(16)28)15-6-7-31(29-15)14-4-2-1-3-5-14/h1-10H,28H2
InChIKeyBQZARLMKTXBURY-UHFFFAOYSA-N
MW471.79 g/mol
LogP6.00
Rot. Bonds3

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

4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 171789498) has the molecular formula C20H12ClF6N5 and a molecular weight of 471.79 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID171789498
Molecular FormulaC20H12ClF6N5
Molecular Weight471.79 g/mol
Exact Mass471.07
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H12ClF6N5/c21-13-9-11(8-12(10-13)19(22,23)24)16-17(20(25,26)27)30-32(18(16)28)15-6-7-31(29-15)14-4-2-1-3-5-14/h1-10H,28H2
InChIKeyBQZARLMKTXBURY-UHFFFAOYSA-N
XLogP6.00
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine (CID 171789498) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine is Nc1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(-c2ccccc2)n1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is BQZARLMKTXBURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF6N5/c21-13-9-11(8-12(10-13)19(22,23)24)16-17(20(25,26)27)30-32(18(16)28)15-6-7-31(29-15)14-4-2-1-3-5-14/h1-10H,28H2.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 471.79 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1-phenylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 171789498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).