3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C21H20ClN5O4 — CID 55520210

IUPAC3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCC(=O)NC(CC(=O)Nc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O4/c1-13-11-20(26(25-13)17-7-9-18(10-8-17)27(30)31)24-21(29)12-19(23-14(2)28)15-3-5-16(22)6-4-15/h3-11,19H,12H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyPOHNRYMZVDZLRI-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.95
Rot. Bonds7

About 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55520210) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55520210
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCC(=O)NC(CC(=O)Nc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O4/c1-13-11-20(26(25-13)17-7-9-18(10-8-17)27(30)31)24-21(29)12-19(23-14(2)28)15-3-5-16(22)6-4-15/h3-11,19H,12H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyPOHNRYMZVDZLRI-UHFFFAOYSA-N
XLogP3.95
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
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

3-acetamido-3-(4-chlorophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 55493282
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
2-(2,5-dichlorophenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55502673
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide
CID 78806001
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
(E)-3-(2-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520601
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 55519999

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55520210) is 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is CC(=O)NC(CC(=O)Nc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is POHNRYMZVDZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-13-11-20(26(25-13)17-7-9-18(10-8-17)27(30)31)24-21(29)12-19(23-14(2)28)15-3-5-16(22)6-4-15/h3-11,19H,12H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 441.88 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55520210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).