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

C24H29N3O5 — CID 3317667

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H29N3O5/c1-15-20(21(29)27(26(15)2)18-6-4-3-5-7-18)25-19(28)13-32-22(30)23-9-16-8-17(10-23)12-24(31,11-16)14-23/h3-7,16-17,31H,8-14H2,1-2H3,(H,25,28)
InChIKeyQFPWKMSABBFKIW-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.30
Rot. Bonds5

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3317667) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3317667
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H29N3O5/c1-15-20(21(29)27(26(15)2)18-6-4-3-5-7-18)25-19(28)13-32-22(30)23-9-16-8-17(10-23)12-24(31,11-16)14-23/h3-7,16-17,31H,8-14H2,1-2H3,(H,25,28)
InChIKeyQFPWKMSABBFKIW-UHFFFAOYSA-N
XLogP2.30
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3317667) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is Cc1c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is QFPWKMSABBFKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15-20(21(29)27(26(15)2)18-6-4-3-5-7-18)25-19(28)13-32-22(30)23-9-16-8-17(10-23)12-24(31,11-16)14-23/h3-7,16-17,31H,8-14H2,1-2H3,(H,25,28).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3317667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).