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

C23H26N4O5S — CID 93129185

IUPACN-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1
InChIInChI=1S/C23H26N4O5S/c1-32-11-10-25(23(29)16-5-2-6-16)15-22(28)26-20(14-19(24-26)21-9-4-12-33-21)17-7-3-8-18(13-17)27(30)31/h3-4,7-9,12-13,16,20H,2,5-6,10-11,14-15H2,1H3/t20-/m1/s1
InChIKeyLPCHJBCHELEHRY-HXUWFJFHSA-N
MW470.55 g/mol
LogP3.61
Rot. Bonds9

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

N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 93129185) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID93129185
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1
InChIInChI=1S/C23H26N4O5S/c1-32-11-10-25(23(29)16-5-2-6-16)15-22(28)26-20(14-19(24-26)21-9-4-12-33-21)17-7-3-8-18(13-17)27(30)31/h3-4,7-9,12-13,16,20H,2,5-6,10-11,14-15H2,1H3/t20-/m1/s1
InChIKeyLPCHJBCHELEHRY-HXUWFJFHSA-N
XLogP3.61
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
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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Related Compounds

1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93129318
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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 93129653
N-[2-[(3R)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93131047
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93131299
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93129651
2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98409091
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-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93131072
N-(2-methoxyethyl)-N-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 51068011
N-(2-methoxyethyl)-N-[2-[(3R)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93133357
N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129614

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide (CID 93129185) is N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1.
What is the InChIKey of N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is LPCHJBCHELEHRY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-32-11-10-25(23(29)16-5-2-6-16)15-22(28)26-20(14-19(24-26)21-9-4-12-33-21)17-7-3-8-18(13-17)27(30)31/h3-4,7-9,12-13,16,20H,2,5-6,10-11,14-15H2,1H3/t20-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide?
N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 93129185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).