N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C17H18F3N9O3 — CID 19271498

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19271498) has the molecular formula C17H18F3N9O3 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19271498
• Molecular Formula: C17H18F3N9O3
• Molecular Weight: 453.39 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
• InChI: InChI=1S/C17H18F3N9O3/c18-17(19,20)14-8-13(11-2-3-11)28(24-14)6-1-5-21-15(30)12-4-7-26(23-12)10-27-9-22-16(25-27)29(31)32/h4,7-9,11H,1-3,5-6,10H2,(H,21,30)
• InChIKey: XEMPGUKBOJGCOO-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19271498) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.

What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is XEMPGUKBOJGCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N9O3/c18-17(19,20)14-8-13(11-2-3-11)28(24-14)6-1-5-21-15(30)12-4-7-26(23-12)10-27-9-22-16(25-27)29(31)32/h4,7-9,11H,1-3,5-6,10H2,(H,21,30).

What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 453.39 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).