3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide

C17H10F4N4O3 — CID 19286417

IUPAC3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10F4N4O3/c18-12-7-13(19)16(21)11(15(12)20)8-24-5-4-14(23-24)22-17(26)9-2-1-3-10(6-9)25(27)28/h1-7H,8H2,(H,22,23,26)
InChIKeyJMHCZBCPOVJPRT-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.65
Rot. Bonds5

About 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide

3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286417) has the molecular formula C17H10F4N4O3 and a molecular weight of 394.28 g/mol. Its IUPAC name is 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286417
Molecular FormulaC17H10F4N4O3
Molecular Weight394.28 g/mol
Exact Mass394.07
IUPAC Name3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10F4N4O3/c18-12-7-13(19)16(21)11(15(12)20)8-24-5-4-14(23-24)22-17(26)9-2-1-3-10(6-9)25(27)28/h1-7H,8H2,(H,22,23,26)
InChIKeyJMHCZBCPOVJPRT-UHFFFAOYSA-N
XLogP3.65
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430
3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286553
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286561
4-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286615
3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286725
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286696
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661
4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286564
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 4771199

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286417) is 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is JMHCZBCPOVJPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O3/c18-12-7-13(19)16(21)11(15(12)20)8-24-5-4-14(23-24)22-17(26)9-2-1-3-10(6-9)25(27)28/h1-7H,8H2,(H,22,23,26).
What are the key properties of 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 394.28 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).