1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

C21H21F3N4O4 — CID 19265848

IUPAC1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)32-16-3-1-15(2-4-16)25-19(29)18-17(28(30)31)11-27(26-18)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10H2,(H,25,29)
InChIKeyMQILSJFJOURNSK-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.87
Rot. Bonds5

About 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19265848) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
PubChem CID19265848
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)32-16-3-1-15(2-4-16)25-19(29)18-17(28(30)31)11-27(26-18)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10H2,(H,25,29)
InChIKeyMQILSJFJOURNSK-UHFFFAOYSA-N
XLogP4.87
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.87
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)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (CID 19265848) is 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is MQILSJFJOURNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-21(23,24)32-16-3-1-15(2-4-16)25-19(29)18-17(28(30)31)11-27(26-18)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10H2,(H,25,29).
What are the key properties of 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).