N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

C15H20F3N5O3 — CID 174732712

IUPACN-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCc1nn(C2CC2)c(N2CCCC(NC(=O)C(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20F3N5O3/c1-9-12(23(25)26)13(22(20-9)11-4-5-11)21-7-2-3-10(6-8-21)19-14(24)15(16,17)18/h10-11H,2-8H2,1H3,(H,19,24)
InChIKeyNQCJVYRMWSDCTH-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.47
Rot. Bonds4

About N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide

N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 174732712) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID174732712
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC NameN-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCc1nn(C2CC2)c(N2CCCC(NC(=O)C(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20F3N5O3/c1-9-12(23(25)26)13(22(20-9)11-4-5-11)21-7-2-3-10(6-8-21)19-14(24)15(16,17)18/h10-11H,2-8H2,1H3,(H,19,24)
InChIKeyNQCJVYRMWSDCTH-UHFFFAOYSA-N
XLogP2.47
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide (CID 174732712) is N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is Cc1nn(C2CC2)c(N2CCCC(NC(=O)C(F)(F)F)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NQCJVYRMWSDCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c1-9-12(23(25)26)13(22(20-9)11-4-5-11)21-7-2-3-10(6-8-21)19-14(24)15(16,17)18/h10-11H,2-8H2,1H3,(H,19,24).
What are the key properties of N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 375.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-cyclopropyl-3-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174732712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).