4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide

C16H14ClF3N4O4 — CID 90615608

IUPAC4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClF3N4O4/c17-11-2-1-9(7-13(11)24(26)27)15(25)21-4-5-23-12-3-6-28-8-10(12)14(22-23)16(18,19)20/h1-2,7H,3-6,8H2,(H,21,25)
InChIKeyILFMIUYCALHFEG-UHFFFAOYSA-N
MW418.76 g/mol
LogP2.97
Rot. Bonds5

About 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide

4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide (PubChem CID 90615608) has the molecular formula C16H14ClF3N4O4 and a molecular weight of 418.76 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
PubChem CID90615608
Molecular FormulaC16H14ClF3N4O4
Molecular Weight418.76 g/mol
Exact Mass418.07
IUPAC Name4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClF3N4O4/c17-11-2-1-9(7-13(11)24(26)27)15(25)21-4-5-23-12-3-6-28-8-10(12)14(22-23)16(18,19)20/h1-2,7H,3-6,8H2,(H,21,25)
InChIKeyILFMIUYCALHFEG-UHFFFAOYSA-N
XLogP2.97
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 52.97
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 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide (CID 90615608) is 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide is O=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The InChIKey is ILFMIUYCALHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O4/c17-11-2-1-9(7-13(11)24(26)27)15(25)21-4-5-23-12-3-6-28-8-10(12)14(22-23)16(18,19)20/h1-2,7H,3-6,8H2,(H,21,25).
What are the key properties of 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide has a molecular weight of 418.76 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90615608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).