N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

C21H22N4O4 — CID 34974205

IUPACN-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCOCCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O4/c1-29-13-5-12-22-20(26)14-17-15-24(18-6-3-2-4-7-18)23-21(17)16-8-10-19(11-9-16)25(27)28/h2-4,6-11,15H,5,12-14H2,1H3,(H,22,26)
InChIKeyVRFVQAWJFZGOGV-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.14
Rot. Bonds9

About N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 34974205) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
PubChem CID34974205
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCOCCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O4/c1-29-13-5-12-22-20(26)14-17-15-24(18-6-3-2-4-7-18)23-21(17)16-8-10-19(11-9-16)25(27)28/h2-4,6-11,15H,5,12-14H2,1H3,(H,22,26)
InChIKeyVRFVQAWJFZGOGV-UHFFFAOYSA-N
XLogP3.14
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668182
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 34974205) is N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is COCCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The InChIKey is VRFVQAWJFZGOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-29-13-5-12-22-20(26)14-17-15-24(18-6-3-2-4-7-18)23-21(17)16-8-10-19(11-9-16)25(27)28/h2-4,6-11,15H,5,12-14H2,1H3,(H,22,26).
What are the key properties of N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 34974205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).