ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate

C24H29N3O3 — CID 108761389

IUPACethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-2-30-23(29)20-15-25-27(19-6-4-3-5-7-19)22(20)26-21(28)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h3-7,15-18H,2,8-14H2,1H3,(H,26,28)
InChIKeyINZODAHVDUTZKP-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.59
Rot. Bonds6

About ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 108761389) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID108761389
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c1-2-30-23(29)20-15-25-27(19-6-4-3-5-7-19)22(20)26-21(28)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h3-7,15-18H,2,8-14H2,1H3,(H,26,28)
InChIKeyINZODAHVDUTZKP-UHFFFAOYSA-N
XLogP4.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55437084
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761429
ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 2213807
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 5-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55446785
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate (CID 108761389) is ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is INZODAHVDUTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-30-23(29)20-15-25-27(19-6-4-3-5-7-19)22(20)26-21(28)14-24-11-16-8-17(12-24)10-18(9-16)13-24/h3-7,15-18H,2,8-14H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 108761389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).