2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide

C23H19FN4O5 — CID 93129302

IUPAC2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)c1ccccc1F
InChIInChI=1S/C23H19FN4O5/c1-26(23(30)17-5-2-3-6-18(17)24)14-22(29)27-20(21-7-4-12-33-21)13-19(25-27)15-8-10-16(11-9-15)28(31)32/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyUSIMKNMLATWEDL-FQEVSTJZSA-N
MW450.43 g/mol
LogP3.78
Rot. Bonds6

About 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide

2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide (PubChem CID 93129302) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
PubChem CID93129302
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)c1ccccc1F
InChIInChI=1S/C23H19FN4O5/c1-26(23(30)17-5-2-3-6-18(17)24)14-22(29)27-20(21-7-4-12-33-21)13-19(25-27)15-8-10-16(11-9-15)28(31)32/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyUSIMKNMLATWEDL-FQEVSTJZSA-N
XLogP3.78
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
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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Related Compounds

2-fluoro-N-[2-[(3R)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93129303
2-fluoro-N-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83273963
N-[2-[5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 83273958
N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93129280
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
(2-fluorophenyl)-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 948371
N-[2-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93129859
3-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 93130916
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 7890236
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93132837
N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93133000
2-fluoro-N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83283430

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide (CID 93129302) is 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide is CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is USIMKNMLATWEDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19FN4O5/c1-26(23(30)17-5-2-3-6-18(17)24)14-22(29)27-20(21-7-4-12-33-21)13-19(25-27)15-8-10-16(11-9-15)28(31)32/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide?
2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 450.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(3S)-3-(furan-2-yl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 93129302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).