1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide

C19H22N4O4 — CID 3584787

IUPAC1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide
SMILESO=C(NCc1ccco1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4/c24-18(20-10-15-2-1-3-27-15)17-16(23(25)26)11-22(21-17)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,11-14H,4-10H2,(H,20,24)
InChIKeyUMIINEIEENLYEW-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.24
Rot. Bonds5

About 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide (PubChem CID 3584787) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide
PubChem CID3584787
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide
SMILESO=C(NCc1ccco1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4/c24-18(20-10-15-2-1-3-27-15)17-16(23(25)26)11-22(21-17)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,11-14H,4-10H2,(H,20,24)
InChIKeyUMIINEIEENLYEW-UHFFFAOYSA-N
XLogP3.24
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.24
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 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide (CID 3584787) is 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide is O=C(NCc1ccco1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is UMIINEIEENLYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-18(20-10-15-2-1-3-27-15)17-16(23(25)26)11-22(21-17)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,11-14H,4-10H2,(H,20,24).
What are the key properties of 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(furan-2-ylmethyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 3584787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).