1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide

C38H39F3N8O — CID 162110838

IUPAC1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2N)cc1.CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O.C18H20N4/c1-19(2,3)14-4-6-15(7-5-14)27-17(25-18(28)20(21,22)23)12-16(26-27)13-8-10-24-11-9-13;1-18(2,3)14-4-6-15(7-5-14)22-17(19)12-16(21-22)13-8-10-20-11-9-13/h4-12H,1-3H3,(H,25,28);4-12H,19H2,1-3H3
InChIKeyZGDAWBNGIDUIGE-UHFFFAOYSA-N
MW680.78 g/mol
LogP8.55
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide

1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 162110838) has the molecular formula C38H39F3N8O and a molecular weight of 680.78 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID162110838
Molecular FormulaC38H39F3N8O
Molecular Weight680.78 g/mol
Exact Mass680.32
IUPAC Name1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2N)cc1.CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O.C18H20N4/c1-19(2,3)14-4-6-15(7-5-14)27-17(25-18(28)20(21,22)23)12-16(26-27)13-8-10-24-11-9-13;1-18(2,3)14-4-6-15(7-5-14)22-17(19)12-16(21-22)13-8-10-20-11-9-13/h4-12H,1-3H3,(H,25,28);4-12H,19H2,1-3H3
InChIKeyZGDAWBNGIDUIGE-UHFFFAOYSA-N
XLogP8.55
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide (CID 162110838) is 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide is CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2N)cc1.CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ZGDAWBNGIDUIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O.C18H20N4/c1-19(2,3)14-4-6-15(7-5-14)27-17(25-18(28)20(21,22)23)12-16(26-27)13-8-10-24-11-9-13;1-18(2,3)14-4-6-15(7-5-14)22-17(19)12-16(21-22)13-8-10-20-11-9-13/h4-12H,1-3H3,(H,25,28);4-12H,19H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 680.78 g/mol, XLogP of 8.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-amine;N-[1-(4-tert-butylphenyl)-3-pyridin-4-ylpyrazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162110838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).