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

C15H17F3N6O3 — CID 17020721

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1
InChIInChI=1S/C15H17F3N6O3/c1-22-8-11(24(26)27)13(21-22)14(25)19-5-2-6-23-10(9-3-4-9)7-12(20-23)15(16,17)18/h7-9H,2-6H2,1H3,(H,19,25)
InChIKeyZZVBCWCOFZPCCW-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.24
Rot. Bonds7

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

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 17020721) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID17020721
Molecular FormulaC15H17F3N6O3
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1
InChIInChI=1S/C15H17F3N6O3/c1-22-8-11(24(26)27)13(21-22)14(25)19-5-2-6-23-10(9-3-4-9)7-12(20-23)15(16,17)18/h7-9H,2-6H2,1H3,(H,19,25)
InChIKeyZZVBCWCOFZPCCW-UHFFFAOYSA-N
XLogP2.24
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.24
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 N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 17020721) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)n1.
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ZZVBCWCOFZPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O3/c1-22-8-11(24(26)27)13(21-22)14(25)19-5-2-6-23-10(9-3-4-9)7-12(20-23)15(16,17)18/h7-9H,2-6H2,1H3,(H,19,25).
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 386.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 17020721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).