1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine

C13H18F2N4S — CID 99820980

IUPAC1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine
SMILESCCc1nc(C)c([C@@H](C)Nc2cnn(CC(F)F)c2)s1
InChIInChI=1S/C13H18F2N4S/c1-4-12-18-9(3)13(20-12)8(2)17-10-5-16-19(6-10)7-11(14)15/h5-6,8,11,17H,4,7H2,1-3H3/t8-/m1/s1
InChIKeyXNOAQKBETHOJHH-MRVPVSSYSA-N
MW300.38 g/mol
LogP3.65
Rot. Bonds6

About 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine

1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine (PubChem CID 99820980) has the molecular formula C13H18F2N4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine
PubChem CID99820980
Molecular FormulaC13H18F2N4S
Molecular Weight300.38 g/mol
Exact Mass300.12
IUPAC Name1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine
SMILESCCc1nc(C)c([C@@H](C)Nc2cnn(CC(F)F)c2)s1
InChIInChI=1S/C13H18F2N4S/c1-4-12-18-9(3)13(20-12)8(2)17-10-5-16-19(6-10)7-11(14)15/h5-6,8,11,17H,4,7H2,1-3H3/t8-/m1/s1
InChIKeyXNOAQKBETHOJHH-MRVPVSSYSA-N
XLogP3.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine (CID 99820980) is 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine is CCc1nc(C)c([C@@H](C)Nc2cnn(CC(F)F)c2)s1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine?
The InChIKey is XNOAQKBETHOJHH-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18F2N4S/c1-4-12-18-9(3)13(20-12)8(2)17-10-5-16-19(6-10)7-11(14)15/h5-6,8,11,17H,4,7H2,1-3H3/t8-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine?
1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine has a molecular weight of 300.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(1R)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]pyrazol-4-amine is sourced from PubChem (CID 99820980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).