N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C19H21F3N4OS — CID 17020517

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1C(F)(F)F
InChIInChI=1S/C19H21F3N4OS/c1-26-15(19(20,21)22)5-13(25-26)16(27)24-17-23-14(9-28-17)18-6-10-2-11(7-18)4-12(3-10)8-18/h5,9-12H,2-4,6-8H2,1H3,(H,23,24,27)
InChIKeyDHBPMNUKBNIETN-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.62
Rot. Bonds3

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 17020517) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID17020517
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1C(F)(F)F
InChIInChI=1S/C19H21F3N4OS/c1-26-15(19(20,21)22)5-13(25-26)16(27)24-17-23-14(9-28-17)18-6-10-2-11(7-18)4-12(3-10)8-18/h5,9-12H,2-4,6-8H2,1H3,(H,23,24,27)
InChIKeyDHBPMNUKBNIETN-UHFFFAOYSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 17020517) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is DHBPMNUKBNIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-26-15(19(20,21)22)5-13(25-26)16(27)24-17-23-14(9-28-17)18-6-10-2-11(7-18)4-12(3-10)8-18/h5,9-12H,2-4,6-8H2,1H3,(H,23,24,27).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 17020517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).