1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

C20H24N2O — CID 2884860

IUPAC1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(N1N=CCC1c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2O/c23-19(20-11-14-8-15(12-20)10-16(9-14)13-20)22-18(6-7-21-22)17-4-2-1-3-5-17/h1-5,7,14-16,18H,6,8-13H2
InChIKeyALUUBIDJFWILGW-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.16
Rot. Bonds2

About 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone

1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 2884860) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID2884860
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(N1N=CCC1c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2O/c23-19(20-11-14-8-15(12-20)10-16(9-14)13-20)22-18(6-7-21-22)17-4-2-1-3-5-17/h1-5,7,14-16,18H,6,8-13H2
InChIKeyALUUBIDJFWILGW-UHFFFAOYSA-N
XLogP4.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone (CID 2884860) is 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is O=C(N1N=CCC1c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is ALUUBIDJFWILGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c23-19(20-11-14-8-15(12-20)10-16(9-14)13-20)22-18(6-7-21-22)17-4-2-1-3-5-17/h1-5,7,14-16,18H,6,8-13H2.
What are the key properties of 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone?
1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 308.42 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 2884860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).