1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide

C22H27F3N6O3 — CID 19265965

IUPAC1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27F3N6O3/c1-13-5-18(22(23,24)25)27-29(13)4-2-3-26-20(32)19-17(31(33)34)12-30(28-19)21-9-14-6-15(10-21)8-16(7-14)11-21/h5,12,14-16H,2-4,6-11H2,1H3,(H,26,32)
InChIKeySOYGVWHCJPTGRI-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.06
Rot. Bonds7

About 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19265965) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide
PubChem CID19265965
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27F3N6O3/c1-13-5-18(22(23,24)25)27-29(13)4-2-3-26-20(32)19-17(31(33)34)12-30(28-19)21-9-14-6-15(10-21)8-16(7-14)11-21/h5,12,14-16H,2-4,6-11H2,1H3,(H,26,32)
InChIKeySOYGVWHCJPTGRI-UHFFFAOYSA-N
XLogP4.06
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide (CID 19265965) is 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is SOYGVWHCJPTGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-13-5-18(22(23,24)25)27-29(13)4-2-3-26-20(32)19-17(31(33)34)12-30(28-19)21-9-14-6-15(10-21)8-16(7-14)11-21/h5,12,14-16H,2-4,6-11H2,1H3,(H,26,32).
What are the key properties of 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).