1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine

C13H15F3N4S — CID 66012756

IUPAC1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine
SMILESCC(C)c1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1N
InChIInChI=1S/C13H15F3N4S/c1-7(2)11-10(17)12(20(3)19-11)21-9-5-4-8(6-18-9)13(14,15)16/h4-7H,17H2,1-3H3
InChIKeyFZQMJIAJNRYOTR-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.69
Rot. Bonds3

About 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine

1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine (PubChem CID 66012756) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine
PubChem CID66012756
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine
SMILESCC(C)c1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1N
InChIInChI=1S/C13H15F3N4S/c1-7(2)11-10(17)12(20(3)19-11)21-9-5-4-8(6-18-9)13(14,15)16/h4-7H,17H2,1-3H3
InChIKeyFZQMJIAJNRYOTR-UHFFFAOYSA-N
XLogP3.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine?
The IUPAC name of 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine (CID 66012756) is 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine is CC(C)c1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1N.
What is the InChIKey of 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine?
The InChIKey is FZQMJIAJNRYOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-7(2)11-10(17)12(20(3)19-11)21-9-5-4-8(6-18-9)13(14,15)16/h4-7H,17H2,1-3H3.
What are the key properties of 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine?
1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine has a molecular weight of 316.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-4-amine is sourced from PubChem (CID 66012756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).