3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide

C23H21FN6O3 — CID 999124

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H21FN6O3/c1-15-22(30(32)33)16(2)29(26-15)13-17-6-5-8-18(12-17)23(31)25-21-10-11-28(27-21)14-19-7-3-4-9-20(19)24/h3-12H,13-14H2,1-2H3,(H,25,27,31)
InChIKeyPTHVWBCBDFDUAV-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.09
Rot. Bonds7

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 999124) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID999124
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H21FN6O3/c1-15-22(30(32)33)16(2)29(26-15)13-17-6-5-8-18(12-17)23(31)25-21-10-11-28(27-21)14-19-7-3-4-9-20(19)24/h3-12H,13-14H2,1-2H3,(H,25,27,31)
InChIKeyPTHVWBCBDFDUAV-UHFFFAOYSA-N
XLogP4.09
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 999124) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is PTHVWBCBDFDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-15-22(30(32)33)16(2)29(26-15)13-17-6-5-8-18(12-17)23(31)25-21-10-11-28(27-21)14-19-7-3-4-9-20(19)24/h3-12H,13-14H2,1-2H3,(H,25,27,31).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 448.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 999124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).