N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide

C16H21F2N3O — CID 4769487

IUPACN-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnn1C(F)F
InChIInChI=1S/C16H21F2N3O/c17-15(18)21-13(1-2-20-21)14(22)19-9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,15H,3-9H2,(H,19,22)
InChIKeyIHWHPHZKFRNPCQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.22
Rot. Bonds4

About N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide

N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4769487) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4769487
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC NameN-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnn1C(F)F
InChIInChI=1S/C16H21F2N3O/c17-15(18)21-13(1-2-20-21)14(22)19-9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,15H,3-9H2,(H,19,22)
InChIKeyIHWHPHZKFRNPCQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-Adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6465121
N-(1-adamantyl)-2-ethyl-N-methylpyrazole-3-carboxamide
CID 3612272
2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
CID 119050418
1-(difluoromethyl)-N-[4-(difluoromethyl)cyclohexyl]pyrazole-3-carboxamide
CID 137995838
N-1-adamantyl-1-(difluoromethyl)-N-methyl-1H-pyrazole-3-carboxamide
CID 4767947
N-(1-adamantylmethyl)-1-(difluoromethyl)pyrazole-3-carboxamide
CID 4769597
N-(1-Adamantylmethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770268
N-[1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 42892076
N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide
CID 58044457
1-(1-adamantyl)-N-(trifluoromethylsulfonyl)pyrazole-3-carboxamide
CID 122628432
2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide
CID 166871530
N-[(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 166874302

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide (CID 4769487) is N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnn1C(F)F.
What is the InChIKey of N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is IHWHPHZKFRNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c17-15(18)21-13(1-2-20-21)14(22)19-9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,15H,3-9H2,(H,19,22).
What are the key properties of N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide?
N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 309.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4769487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).