N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

C18H24ClF2N3O — CID 4771817

IUPACN-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24ClF2N3O/c1-10-15(19)16(17(20)21)23-24(10)8-14(25)22-9-18-5-11-2-12(6-18)4-13(3-11)7-18/h11-13,17H,2-9H2,1H3,(H,22,25)
InChIKeyMNZRNADFIWSRJF-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.12
Rot. Bonds5

About N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 4771817) has the molecular formula C18H24ClF2N3O and a molecular weight of 371.86 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
PubChem CID4771817
Molecular FormulaC18H24ClF2N3O
Molecular Weight371.86 g/mol
Exact Mass371.16
IUPAC NameN-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24ClF2N3O/c1-10-15(19)16(17(20)21)23-24(10)8-14(25)22-9-18-5-11-2-12(6-18)4-13(3-11)7-18/h11-13,17H,2-9H2,1H3,(H,22,25)
InChIKeyMNZRNADFIWSRJF-UHFFFAOYSA-N
XLogP4.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (CID 4771817) is N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is Cc1c(Cl)c(C(F)F)nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is MNZRNADFIWSRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N3O/c1-10-15(19)16(17(20)21)23-24(10)8-14(25)22-9-18-5-11-2-12(6-18)4-13(3-11)7-18/h11-13,17H,2-9H2,1H3,(H,22,25).
What are the key properties of N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 371.86 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 4771817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).