N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide

C16H21F2N3O — CID 4767947

IUPACN-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21F2N3O/c1-20(14(22)13-2-3-21(19-13)15(17)18)16-7-10-4-11(8-16)6-12(5-10)9-16/h2-3,10-12,15H,4-9H2,1H3
InChIKeyGLXMNQRLBJPOCM-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.32
Rot. Bonds3

About N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide

N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide (PubChem CID 4767947) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide
PubChem CID4767947
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC NameN-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21F2N3O/c1-20(14(22)13-2-3-21(19-13)15(17)18)16-7-10-4-11(8-16)6-12(5-10)9-16/h2-3,10-12,15H,4-9H2,1H3
InChIKeyGLXMNQRLBJPOCM-UHFFFAOYSA-N
XLogP3.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-bromo-2-ethyl-N-methylpyrazole-3-carboxamide
CID 3239134
N-(1-adamantyl)-4-chloro-N,1-dimethylpyrazole-3-carboxamide
CID 3694136
N-(1-adamantyl)-4-bromo-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 4174753
N-(1-adamantyl)-4-chloro-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 7824863
[4-(1-Adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6465121
N-(1-adamantyl)-N,1,3-trimethyl-1H-pyrazole-4-carboxamide
CID 4124487
N-(1-adamantyl)-4-bromo-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 3631375
N-(1-adamantyl)-2-ethyl-N-methylpyrazole-3-carboxamide
CID 3612272
3-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)-N,N-dimethylpropanamide
CID 72900477
[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 97191887
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-Azaspiro[4.5]dec-3-en-1-yl-(1-methylpyrazol-3-yl)methanone
CID 126834435

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide (CID 4767947) is N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide is CN(C(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is GLXMNQRLBJPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c1-20(14(22)13-2-3-21(19-13)15(17)18)16-7-10-4-11(8-16)6-12(5-10)9-16/h2-3,10-12,15H,4-9H2,1H3.
What are the key properties of N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide?
N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 309.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4767947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).