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

C24H29F3N6O3 — CID 19265971

IUPAC1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide
SMILESO=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)20-9-18(17-2-3-17)31(29-20)5-1-4-28-22(34)21-19(33(35)36)13-32(30-21)23-10-14-6-15(11-23)8-16(7-14)12-23/h9,13-17H,1-8,10-12H2,(H,28,34)
InChIKeyUWOSAZLIQGBTLD-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.63
Rot. Bonds8

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

1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19265971) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide
PubChem CID19265971
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide
SMILESO=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)20-9-18(17-2-3-17)31(29-20)5-1-4-28-22(34)21-19(33(35)36)13-32(30-21)23-10-14-6-15(11-23)8-16(7-14)12-23/h9,13-17H,1-8,10-12H2,(H,28,34)
InChIKeyUWOSAZLIQGBTLD-UHFFFAOYSA-N
XLogP4.63
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.63
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide (CID 19265971) is 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide is O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is UWOSAZLIQGBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c25-24(26,27)20-9-18(17-2-3-17)31(29-20)5-1-4-28-22(34)21-19(33(35)36)13-32(30-21)23-10-14-6-15(11-23)8-16(7-14)12-23/h9,13-17H,1-8,10-12H2,(H,28,34).
What are the key properties of 1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.63, 8 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).