N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C18H23ClF3N3O — CID 4867871

IUPACN-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClF3N3O/c1-10-15(19)16(18(20,21)22)24-25(10)3-2-14(26)23-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-9H2,1H3,(H,23,26)
InChIKeyXFQOACVZIJFDIT-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.34
Rot. Bonds4

About N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 4867871) has the molecular formula C18H23ClF3N3O and a molecular weight of 389.85 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID4867871
Molecular FormulaC18H23ClF3N3O
Molecular Weight389.85 g/mol
Exact Mass389.15
IUPAC NameN-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClF3N3O/c1-10-15(19)16(18(20,21)22)24-25(10)3-2-14(26)23-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-9H2,1H3,(H,23,26)
InChIKeyXFQOACVZIJFDIT-UHFFFAOYSA-N
XLogP4.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 4867871) is N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is XFQOACVZIJFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O/c1-10-15(19)16(18(20,21)22)24-25(10)3-2-14(26)23-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-9H2,1H3,(H,23,26).
What are the key properties of N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 389.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 4867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).