N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C16H19ClF3N3O — CID 17020440

IUPACN-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H19ClF3N3O/c1-23-13(11(17)14(22-23)16(18,19)20)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24)
InChIKeyJGMFJOLRURDBAT-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.65
Rot. Bonds2

About N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 17020440) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 g/mol. Its IUPAC name is N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID17020440
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC NameN-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H19ClF3N3O/c1-23-13(11(17)14(22-23)16(18,19)20)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24)
InChIKeyJGMFJOLRURDBAT-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 25013546
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867
N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769522
N-(2-adamantyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19527082
4-chloro-N-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481557
4-chloro-1-methyl-N-morpholin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4767775
N-(2-adamantyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19575386
N-(2-adamantyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19279634
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 98335865
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 98224158
4-chloro-1-methyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481723

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 17020440) is N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JGMFJOLRURDBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O/c1-23-13(11(17)14(22-23)16(18,19)20)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24).
What are the key properties of N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 17020440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).