1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone

C22H26N2OS — CID 584850

IUPAC1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H26N2OS/c1-14-20(26-19-6-4-3-5-7-19)15(2)24(23-14)21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h3-7,16-18H,8-13H2,1-2H3
InChIKeyUMFNPXYRPNKXAQ-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.51
Rot. Bonds3

About 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone

1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone (PubChem CID 584850) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
PubChem CID584850
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H26N2OS/c1-14-20(26-19-6-4-3-5-7-19)15(2)24(23-14)21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h3-7,16-18H,8-13H2,1-2H3
InChIKeyUMFNPXYRPNKXAQ-UHFFFAOYSA-N
XLogP5.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The IUPAC name of 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone (CID 584850) is 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone.
What is the SMILES notation for 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The canonical SMILES for 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone is Cc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1Sc1ccccc1.
What is the InChIKey of 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The InChIKey is UMFNPXYRPNKXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-14-20(26-19-6-4-3-5-7-19)15(2)24(23-14)21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h3-7,16-18H,8-13H2,1-2H3.
What are the key properties of 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone has a molecular weight of 366.53 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone is sourced from PubChem (CID 584850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).