N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine

C28H29Cl3N6O3 — CID 18951918

IUPACN-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine
SMILESCC(=O)NC1(Nc2ccccc2)C(=O)N(c2ccccc2)N=C1NC(=O)c1cc(Cl)c(Cl)c(Cl)c1.CCNCC
InChIInChI=1S/C24H18Cl3N5O3.C4H11N/c1-14(33)29-24(30-16-8-4-2-5-9-16)22(31-32(23(24)35)17-10-6-3-7-11-17)28-21(34)15-12-18(25)20(27)19(26)13-15;1-3-5-4-2/h2-13,30H,1H3,(H,29,33)(H,28,31,34);5H,3-4H2,1-2H3
InChIKeyVMBZRUBBHGGKAC-UHFFFAOYSA-N
MW603.94 g/mol
LogP5.30
Rot. Bonds7

About N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine

N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine (PubChem CID 18951918) has the molecular formula C28H29Cl3N6O3 and a molecular weight of 603.94 g/mol. Its IUPAC name is N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine.

Molecular Properties

Compound NameN-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine
PubChem CID18951918
Molecular FormulaC28H29Cl3N6O3
Molecular Weight603.94 g/mol
Exact Mass602.14
IUPAC NameN-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine
SMILESCC(=O)NC1(Nc2ccccc2)C(=O)N(c2ccccc2)N=C1NC(=O)c1cc(Cl)c(Cl)c(Cl)c1.CCNCC
InChIInChI=1S/C24H18Cl3N5O3.C4H11N/c1-14(33)29-24(30-16-8-4-2-5-9-16)22(31-32(23(24)35)17-10-6-3-7-11-17)28-21(34)15-12-18(25)20(27)19(26)13-15;1-3-5-4-2/h2-13,30H,1H3,(H,29,33)(H,28,31,34);5H,3-4H2,1-2H3
InChIKeyVMBZRUBBHGGKAC-UHFFFAOYSA-N
XLogP5.30
TPSA114.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.94
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3-(benzenesulfonamido)benzamide
CID 18951891
N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide
CID 54260555
N-[4-anilino-5-oxo-1-phenyl-3-(4-propan-2-ylphenyl)pyrazol-4-yl]acetamide
CID 23375056
N-[4-anilino-3-(naphthalen-1-ylmethyl)-5-oxo-1-phenylpyrazol-4-yl]acetamide
CID 23375035
N-(4,4-dihydroxy-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 15413208
N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 20788347
3-amino-4,5-dichloro-N-phenylbenzamide
CID 61090142
ethane;N-ethylethanamine;N-[3-(pyrimidin-2-ylamino)phenyl]benzamide
CID 91174490
3,5-diacetamido-N-(3,4-dichlorophenyl)benzamide
CID 2524728
3,5-dichloro-N-[2-(ethylaminomethyl)phenyl]benzamide
CID 43601335
4,5-dichloro-1-N-[(2-methylphenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide
CID 171463848
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine?
The IUPAC name of N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine (CID 18951918) is N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine.
What is the SMILES notation for N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine?
The canonical SMILES for N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine is CC(=O)NC1(Nc2ccccc2)C(=O)N(c2ccccc2)N=C1NC(=O)c1cc(Cl)c(Cl)c(Cl)c1.CCNCC.
What is the InChIKey of N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine?
The InChIKey is VMBZRUBBHGGKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N5O3.C4H11N/c1-14(33)29-24(30-16-8-4-2-5-9-16)22(31-32(23(24)35)17-10-6-3-7-11-17)28-21(34)15-12-18(25)20(27)19(26)13-15;1-3-5-4-2/h2-13,30H,1H3,(H,29,33)(H,28,31,34);5H,3-4H2,1-2H3.
What are the key properties of N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine?
N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine has a molecular weight of 603.94 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine is sourced from PubChem (CID 18951918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).