1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide

C16H20F3N3O — CID 84600464

IUPAC1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)cn1
InChIInChI=1S/C16H20F3N3O/c1-22-8-12(7-20-22)13(23)21-15-5-10-2-11(6-15)4-14(3-10,9-15)16(17,18)19/h7-8,10-11H,2-6,9H2,1H3,(H,21,23)
InChIKeyOXFFGLBXNXPNSI-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.05
Rot. Bonds2

About 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide

1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide (PubChem CID 84600464) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide
PubChem CID84600464
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)cn1
InChIInChI=1S/C16H20F3N3O/c1-22-8-12(7-20-22)13(23)21-15-5-10-2-11(6-15)4-14(3-10,9-15)16(17,18)19/h7-8,10-11H,2-6,9H2,1H3,(H,21,23)
InChIKeyOXFFGLBXNXPNSI-UHFFFAOYSA-N
XLogP3.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide (CID 84600464) is 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)cn1.
What is the InChIKey of 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide?
The InChIKey is OXFFGLBXNXPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-22-8-12(7-20-22)13(23)21-15-5-10-2-11(6-15)4-14(3-10,9-15)16(17,18)19/h7-8,10-11H,2-6,9H2,1H3,(H,21,23).
What are the key properties of 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide?
1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide has a molecular weight of 327.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide is sourced from PubChem (CID 84600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).