N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C22H28N4O4 — CID 17020933

IUPACN-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-13-20(26(28)29)14(2)25(24-13)11-18-3-4-19(30-18)21(27)23-12-22-8-15-5-16(9-22)7-17(6-15)10-22/h3-4,15-17H,5-12H2,1-2H3,(H,23,27)
InChIKeyPLFWYABRHHGTFI-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.00
Rot. Bonds6

About N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 17020933) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID17020933
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-13-20(26(28)29)14(2)25(24-13)11-18-3-4-19(30-18)21(27)23-12-22-8-15-5-16(9-22)7-17(6-15)10-22/h3-4,15-17H,5-12H2,1-2H3,(H,23,27)
InChIKeyPLFWYABRHHGTFI-UHFFFAOYSA-N
XLogP4.00
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 17020933) is N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is PLFWYABRHHGTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13-20(26(28)29)14(2)25(24-13)11-18-3-4-19(30-18)21(27)23-12-22-8-15-5-16(9-22)7-17(6-15)10-22/h3-4,15-17H,5-12H2,1-2H3,(H,23,27).
What are the key properties of N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 17020933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).