1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide

C20H23F3N6O4 — CID 19266082

IUPAC1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23F3N6O4/c21-20(22,23)10-33-11-27-8-15(7-24-27)25-18(30)17-16(29(31)32)9-28(26-17)19-4-12-1-13(5-19)3-14(2-12)6-19/h7-9,12-14H,1-6,10-11H2,(H,25,30)
InChIKeyNPXOGEXSXOBPKO-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.70
Rot. Bonds7

About 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide

1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19266082) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID19266082
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23F3N6O4/c21-20(22,23)10-33-11-27-8-15(7-24-27)25-18(30)17-16(29(31)32)9-28(26-17)19-4-12-1-13(5-19)3-14(2-12)6-19/h7-9,12-14H,1-6,10-11H2,(H,25,30)
InChIKeyNPXOGEXSXOBPKO-UHFFFAOYSA-N
XLogP3.70
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide (CID 19266082) is 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is NPXOGEXSXOBPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c21-20(22,23)10-33-11-27-8-15(7-24-27)25-18(30)17-16(29(31)32)9-28(26-17)19-4-12-1-13(5-19)3-14(2-12)6-19/h7-9,12-14H,1-6,10-11H2,(H,25,30).
What are the key properties of 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide?
1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19266082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).