[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate

C24H29N3O3 — CID 7867109

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-15-22(16(2)27(26-15)20-6-4-3-5-7-20)25-21(28)14-30-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,17-19H,8-14H2,1-2H3,(H,25,28)
InChIKeyLKLMWPBQIONUAT-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.19
Rot. Bonds5

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 7867109) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID7867109
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-15-22(16(2)27(26-15)20-6-4-3-5-7-20)25-21(28)14-30-23(29)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-7,17-19H,8-14H2,1-2H3,(H,25,28)
InChIKeyLKLMWPBQIONUAT-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556649
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-phenylpyrazolidine-3-carboxylate
CID 52978346
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833656
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673432

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate (CID 7867109) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is LKLMWPBQIONUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15-22(16(2)27(26-15)20-6-4-3-5-7-20)25-21(28)14-30-23(29)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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7867109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).