N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C19H21F3N4OS — CID 59579857

IUPACN-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cn(-c2nccs2)nc1C(F)(F)F
InChIInChI=1S/C19H21F3N4OS/c20-19(21,22)15-14(9-26(25-15)17-23-1-2-28-17)16(27)24-10-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,9,11-13H,3-8,10H2,(H,24,27)
InChIKeyIDHVMOHPIDTEEY-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.29
Rot. Bonds4

About N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59579857) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59579857
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC NameN-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cn(-c2nccs2)nc1C(F)(F)F
InChIInChI=1S/C19H21F3N4OS/c20-19(21,22)15-14(9-26(25-15)17-23-1-2-28-17)16(27)24-10-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,9,11-13H,3-8,10H2,(H,24,27)
InChIKeyIDHVMOHPIDTEEY-UHFFFAOYSA-N
XLogP4.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 59579857) is N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cn(-c2nccs2)nc1C(F)(F)F.
What is the InChIKey of N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IDHVMOHPIDTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c20-19(21,22)15-14(9-26(25-15)17-23-1-2-28-17)16(27)24-10-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,9,11-13H,3-8,10H2,(H,24,27).
What are the key properties of N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59579857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).