[2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C24H29N3O3 — CID 4030276

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-15-22(16(2)27(26-15)20-6-4-3-5-7-20)23(29)30-14-21(28)25-24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,17-19H,8-14H2,1-2H3,(H,25,28)
InChIKeyMYHJITBWKPPXFW-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.73
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4030276) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4030276
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-15-22(16(2)27(26-15)20-6-4-3-5-7-20)23(29)30-14-21(28)25-24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,17-19H,8-14H2,1-2H3,(H,25,28)
InChIKeyMYHJITBWKPPXFW-UHFFFAOYSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4030276) is [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is MYHJITBWKPPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15-22(16(2)27(26-15)20-6-4-3-5-7-20)23(29)30-14-21(28)25-24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,17-19H,8-14H2,1-2H3,(H,25,28).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4030276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).