N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C17H23F2N3O — CID 4771164

IUPACN-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23F2N3O/c1-10(20-15(23)14-2-3-22(21-14)16(18)19)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13,16H,4-9H2,1H3,(H,20,23)
InChIKeyOHIMSGLUVQCLNM-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.61
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4771164) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4771164
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23F2N3O/c1-10(20-15(23)14-2-3-22(21-14)16(18)19)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13,16H,4-9H2,1H3,(H,20,23)
InChIKeyOHIMSGLUVQCLNM-UHFFFAOYSA-N
XLogP3.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 4771164) is N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide is CC(NC(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is OHIMSGLUVQCLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-10(20-15(23)14-2-3-22(21-14)16(18)19)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13,16H,4-9H2,1H3,(H,20,23).
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4771164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).