N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide

C24H25FN4O5 — CID 93129653

IUPACN-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1
InChIInChI=1S/C24H25FN4O5/c1-34-12-11-27(24(31)17-5-6-17)15-23(30)28-22(18-3-2-4-20(13-18)29(32)33)14-21(26-28)16-7-9-19(25)10-8-16/h2-4,7-10,13,17,22H,5-6,11-12,14-15H2,1H3/t22-/m1/s1
InChIKeyQDGORXZOWFYRCK-JOCHJYFZSA-N
MW468.49 g/mol
LogP3.30
Rot. Bonds9

About N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide

N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide (PubChem CID 93129653) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
PubChem CID93129653
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC NameN-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1
InChIInChI=1S/C24H25FN4O5/c1-34-12-11-27(24(31)17-5-6-17)15-23(30)28-22(18-3-2-4-20(13-18)29(32)33)14-21(26-28)16-7-9-19(25)10-8-16/h2-4,7-10,13,17,22H,5-6,11-12,14-15H2,1H3/t22-/m1/s1
InChIKeyQDGORXZOWFYRCK-JOCHJYFZSA-N
XLogP3.30
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.30
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

N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93129651
N-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93129678
N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93129185
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
N-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93129765
3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93129193
N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 93131479
1-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93130168
3-ethyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93130299
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93132185
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
N-(2-methoxyethyl)-N-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51068018

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide?
The IUPAC name of N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide (CID 93129653) is N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide is COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CC1.
What is the InChIKey of N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide?
The InChIKey is QDGORXZOWFYRCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-34-12-11-27(24(31)17-5-6-17)15-23(30)28-22(18-3-2-4-20(13-18)29(32)33)14-21(26-28)16-7-9-19(25)10-8-16/h2-4,7-10,13,17,22H,5-6,11-12,14-15H2,1H3/t22-/m1/s1.
What are the key properties of N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide?
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide has a molecular weight of 468.49 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide is sourced from PubChem (CID 93129653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).