N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

C27H26N4O4 — CID 55593643

IUPACN-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCCN(Cc1ccc(OC)cc1)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N4O4/c1-3-29(18-20-9-15-25(35-2)16-10-20)26(32)17-22-19-30(23-7-5-4-6-8-23)28-27(22)21-11-13-24(14-12-21)31(33)34/h4-16,19H,3,17-18H2,1-2H3
InChIKeyCLPSBQRRONYWAG-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.05
Rot. Bonds9

About N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 55593643) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
PubChem CID55593643
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCCN(Cc1ccc(OC)cc1)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N4O4/c1-3-29(18-20-9-15-25(35-2)16-10-20)26(32)17-22-19-30(23-7-5-4-6-8-23)28-27(22)21-11-13-24(14-12-21)31(33)34/h4-16,19H,3,17-18H2,1-2H3
InChIKeyCLPSBQRRONYWAG-UHFFFAOYSA-N
XLogP5.05
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.05
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-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 126179663
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid
CID 2393249
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
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]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 55593643) is N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The canonical SMILES for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is CCN(Cc1ccc(OC)cc1)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The InChIKey is CLPSBQRRONYWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-29(18-20-9-15-25(35-2)16-10-20)26(32)17-22-19-30(23-7-5-4-6-8-23)28-27(22)21-11-13-24(14-12-21)31(33)34/h4-16,19H,3,17-18H2,1-2H3.
What are the key properties of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 470.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 55593643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).