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

C16H15F3N4O4 — CID 90615535

IUPAC3-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)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N4O4/c17-16(18,19)14-12-9-27-7-4-13(12)22(21-14)6-5-20-15(24)10-2-1-3-11(8-10)23(25)26/h1-3,8H,4-7,9H2,(H,20,24)
InChIKeyVYLSTQHGTPCKRR-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.31
Rot. Bonds5

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

3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide (PubChem CID 90615535) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
PubChem CID90615535
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name3-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)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N4O4/c17-16(18,19)14-12-9-27-7-4-13(12)22(21-14)6-5-20-15(24)10-2-1-3-11(8-10)23(25)26/h1-3,8H,4-7,9H2,(H,20,24)
InChIKeyVYLSTQHGTPCKRR-UHFFFAOYSA-N
XLogP2.31
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.31
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90615719
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 90615556
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]naphthalene-1-carboxamide
CID 90615544
3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614485
2-(4-methylphenoxy)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide
CID 90615534
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
4-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]benzamide
CID 90614856
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanamine
CID 91623973
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
2-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]benzamide
CID 90614857

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide (CID 90615535) is 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 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The canonical SMILES for 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)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The InChIKey is VYLSTQHGTPCKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c17-16(18,19)14-12-9-27-7-4-13(12)22(21-14)6-5-20-15(24)10-2-1-3-11(8-10)23(25)26/h1-3,8H,4-7,9H2,(H,20,24).
What are the key properties of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide has a molecular weight of 384.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).