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

C16H19ClF3N3O — CID 17020424

IUPACN-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19ClF3N3O/c1-23-12(11(17)13(22-23)16(18,19)20)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChIKeyALRVQOCRZDRPNI-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.79
Rot. Bonds2

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

N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 17020424) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID17020424
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC NameN-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19ClF3N3O/c1-23-12(11(17)13(22-23)16(18,19)20)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChIKeyALRVQOCRZDRPNI-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 17020424) is N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ALRVQOCRZDRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O/c1-23-12(11(17)13(22-23)16(18,19)20)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24).
What are the key properties of N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 17020424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).