1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

C24H31N5O4 — CID 19572465

IUPAC1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C24H31N5O4/c30-22(27-5-3-26(4-6-27)16-21-2-1-7-33-21)13-23-9-18-8-19(10-23)12-24(11-18,17-23)28-15-20(14-25-28)29(31)32/h1-2,7,14-15,18-19H,3-6,8-13,16-17H2
InChIKeyCDWVPZDAHIEJQB-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone (PubChem CID 19572465) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
PubChem CID19572465
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C24H31N5O4/c30-22(27-5-3-26(4-6-27)16-21-2-1-7-33-21)13-23-9-18-8-19(10-23)12-24(11-18,17-23)28-15-20(14-25-28)29(31)32/h1-2,7,14-15,18-19H,3-6,8-13,16-17H2
InChIKeyCDWVPZDAHIEJQB-UHFFFAOYSA-N
XLogP3.41
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19294891
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19329393
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19398142
N-(furan-2-ylmethyl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-3-carboxamide
CID 19400487
1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19289285
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323426
[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19290042
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19452147
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
The IUPAC name of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone (CID 19572465) is 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
The InChIKey is CDWVPZDAHIEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-22(27-5-3-26(4-6-27)16-21-2-1-7-33-21)13-23-9-18-8-19(10-23)12-24(11-18,17-23)28-15-20(14-25-28)29(31)32/h1-2,7,14-15,18-19H,3-6,8-13,16-17H2.
What are the key properties of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone has a molecular weight of 453.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone is sourced from PubChem (CID 19572465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).