N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H21ClF3N3O — CID 17020367

IUPACN-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C(=O)c1c(Cl)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21ClF3N3O/c1-23(16-6-9-3-10(7-16)5-11(4-9)8-16)15(25)13-12(18)14(17(19,20)21)22-24(13)2/h9-11H,3-8H2,1-2H3
InChIKeyZGXNJKLNEZDICH-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.13
Rot. Bonds2

About N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 17020367) has the molecular formula C17H21ClF3N3O and a molecular weight of 375.82 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID17020367
Molecular FormulaC17H21ClF3N3O
Molecular Weight375.82 g/mol
Exact Mass375.13
IUPAC NameN-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C(=O)c1c(Cl)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21ClF3N3O/c1-23(16-6-9-3-10(7-16)5-11(4-9)8-16)15(25)13-12(18)14(17(19,20)21)22-24(13)2/h9-11H,3-8H2,1-2H3
InChIKeyZGXNJKLNEZDICH-UHFFFAOYSA-N
XLogP4.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-bromo-N,1,5-trimethylpyrazole-3-carboxamide
CID 3452136
N-(1-adamantyl)-4-chloro-N,1-dimethylpyrazole-3-carboxamide
CID 3694136
N-(1-adamantyl)-4-chloro-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 7824863
N-(2-adamantyl)-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 832065
N-(2-adamantyl)-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 844562
1-(1-adamantyl)-4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazine
CID 5082262
4-chloro-N,N-dicyclohexyl-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768045
N-(1-adamantyl)-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 5103402
N-(1-Adamantylmethyl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 17020537
N-(1-adamantyl)-4-bromo-N,2,5-trimethylpyrazole-3-carboxamide
CID 3329832
N-(1-adamantyl)-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
CID 4622372
N-(1-adamantyl)-4-chloro-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278133

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 17020367) is N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C(=O)c1c(Cl)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZGXNJKLNEZDICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O/c1-23(16-6-9-3-10(7-16)5-11(4-9)8-16)15(25)13-12(18)14(17(19,20)21)22-24(13)2/h9-11H,3-8H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 375.82 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 17020367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).