1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea

C22H27N5O5S — CID 93129318

IUPAC1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
SMILESCCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N5O5S/c1-3-9-23-22(29)25(10-11-32-2)15-21(28)26-19(14-18(24-26)20-8-5-12-33-20)16-6-4-7-17(13-16)27(30)31/h4-8,12-13,19H,3,9-11,14-15H2,1-2H3,(H,23,29)/t19-/m0/s1
InChIKeyOLQZNVNPRPQAIT-IBGZPJMESA-N
MW473.56 g/mol
LogP3.40
Rot. Bonds10

About 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea

1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea (PubChem CID 93129318) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
PubChem CID93129318
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
SMILESCCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N5O5S/c1-3-9-23-22(29)25(10-11-32-2)15-21(28)26-19(14-18(24-26)20-8-5-12-33-20)16-6-4-7-17(13-16)27(30)31/h4-8,12-13,19H,3,9-11,14-15H2,1-2H3,(H,23,29)/t19-/m0/s1
InChIKeyOLQZNVNPRPQAIT-IBGZPJMESA-N
XLogP3.40
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.40
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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Related Compounds

N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93129185
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
1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067735
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93129651
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
1-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93130168
N-[2-[(3R)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 93129653
1-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 93130243
3-tert-butyl-1-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131557
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129615
N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129614
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
The IUPAC name of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea (CID 93129318) is 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
The canonical SMILES for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)N(CCOC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
The InChIKey is OLQZNVNPRPQAIT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-3-9-23-22(29)25(10-11-32-2)15-21(28)26-19(14-18(24-26)20-8-5-12-33-20)16-6-4-7-17(13-16)27(30)31/h4-8,12-13,19H,3,9-11,14-15H2,1-2H3,(H,23,29)/t19-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 473.56 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 93129318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).