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

C19H21F3N4OS — CID 4769494

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C19H21F3N4OS/c1-26-13(5-14(25-26)19(20,21)22)16(27)24-17-23-15(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)
InChIKeyPCFVFGPVMQEESJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.62
Rot. Bonds3

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

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4769494) 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-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4769494
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C19H21F3N4OS/c1-26-13(5-14(25-26)19(20,21)22)16(27)24-17-23-15(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)
InChIKeyPCFVFGPVMQEESJ-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-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4769494) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PCFVFGPVMQEESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-26-13(5-14(25-26)19(20,21)22)16(27)24-17-23-15(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-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-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-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4769494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).