3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide

C25H28N4O2 — CID 19473874

IUPAC3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1noc(C)c1NC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28N4O2/c1-15-22(16(2)31-28-15)26-24(30)21-14-29(20-6-4-3-5-7-20)27-23(21)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-7,14,17-19H,8-13H2,1-2H3,(H,26,30)
InChIKeyXOOQMPWEBQZPTA-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.20
Rot. Bonds4

About 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 19473874) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID19473874
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1noc(C)c1NC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28N4O2/c1-15-22(16(2)31-28-15)26-24(30)21-14-29(20-6-4-3-5-7-20)27-23(21)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-7,14,17-19H,8-13H2,1-2H3,(H,26,30)
InChIKeyXOOQMPWEBQZPTA-UHFFFAOYSA-N
XLogP5.20
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852
3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-N-(4-cyano-1-methylpyrazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 19473841
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710
ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
3-(1-adamantyl)-N-[3-(3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19297920
3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
CID 19473857

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide (CID 19473874) is 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide is Cc1noc(C)c1NC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XOOQMPWEBQZPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15-22(16(2)31-28-15)26-24(30)21-14-29(20-6-4-3-5-7-20)27-23(21)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-7,14,17-19H,8-13H2,1-2H3,(H,26,30).
What are the key properties of 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).