5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole

C25H39F2N3S — CID 174193101

IUPAC5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole
SMILESCC1=C(C(C)(C)CCc2c(C)nsc2C(C)(C)C)C(C)(CC(C)(C)C2CC2(F)F)N=N1
InChIInChI=1S/C25H39F2N3S/c1-15-17(20(31-29-15)21(3,4)5)11-12-22(6,7)19-16(2)28-30-24(19,10)14-23(8,9)18-13-25(18,26)27/h18H,11-14H2,1-10H3
InChIKeyRLOBQHWHUKVHSN-UHFFFAOYSA-N
MW451.67 g/mol
LogP8.28
Rot. Bonds7

About 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole

5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole (PubChem CID 174193101) has the molecular formula C25H39F2N3S and a molecular weight of 451.67 g/mol. Its IUPAC name is 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole
PubChem CID174193101
Molecular FormulaC25H39F2N3S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC Name5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole
SMILESCC1=C(C(C)(C)CCc2c(C)nsc2C(C)(C)C)C(C)(CC(C)(C)C2CC2(F)F)N=N1
InChIInChI=1S/C25H39F2N3S/c1-15-17(20(31-29-15)21(3,4)5)11-12-22(6,7)19-16(2)28-30-24(19,10)14-23(8,9)18-13-25(18,26)27/h18H,11-14H2,1-10H3
InChIKeyRLOBQHWHUKVHSN-UHFFFAOYSA-N
XLogP8.28
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole?
The IUPAC name of 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole (CID 174193101) is 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole.
What is the SMILES notation for 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole?
The canonical SMILES for 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole is CC1=C(C(C)(C)CCc2c(C)nsc2C(C)(C)C)C(C)(CC(C)(C)C2CC2(F)F)N=N1.
What is the InChIKey of 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole?
The InChIKey is RLOBQHWHUKVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F2N3S/c1-15-17(20(31-29-15)21(3,4)5)11-12-22(6,7)19-16(2)28-30-24(19,10)14-23(8,9)18-13-25(18,26)27/h18H,11-14H2,1-10H3.
What are the key properties of 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole?
5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole has a molecular weight of 451.67 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[3-[3-[2-(2,2-difluorocyclopropyl)-2-methylpropyl]-3,5-dimethylpyrazol-4-yl]-3-methylbutyl]-3-methyl-1,2-thiazole is sourced from PubChem (CID 174193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).