N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide

C29H40N4O2 — CID 23375024

IUPACN-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide
SMILESCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)C1(NC(C)=O)Nc1ccccc1
InChIInChI=1S/C29H40N4O2/c1-3-4-5-6-7-8-9-10-11-18-23-27-29(30-24(2)34,31-25-19-14-12-15-20-25)28(35)33(32-27)26-21-16-13-17-22-26/h12-17,19-22,31H,3-11,18,23H2,1-2H3,(H,30,34)
InChIKeyPIVBYBGUDBLTRR-UHFFFAOYSA-N
MW476.67 g/mol
LogP6.64
Rot. Bonds15

About N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide

N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide (PubChem CID 23375024) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide
PubChem CID23375024
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC NameN-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide
SMILESCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)C1(NC(C)=O)Nc1ccccc1
InChIInChI=1S/C29H40N4O2/c1-3-4-5-6-7-8-9-10-11-18-23-27-29(30-24(2)34,31-25-19-14-12-15-20-25)28(35)33(32-27)26-21-16-13-17-22-26/h12-17,19-22,31H,3-11,18,23H2,1-2H3,(H,30,34)
InChIKeyPIVBYBGUDBLTRR-UHFFFAOYSA-N
XLogP6.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-anilino-3-(naphthalen-1-ylmethyl)-5-oxo-1-phenylpyrazol-4-yl]acetamide
CID 23375035
N-[4-anilino-5-oxo-1-phenyl-3-(4-propan-2-ylphenyl)pyrazol-4-yl]acetamide
CID 23375056
N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3,4,5-trichlorobenzamide;N-ethylethanamine
CID 18951918
N-(4-acetamido-4-anilino-5-oxo-1-phenylpyrazol-3-yl)-3-(benzenesulfonamido)benzamide
CID 18951891
[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
CID 98522424
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
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
N-hexyl-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 18083745

Frequently Asked Questions

What is the IUPAC name of N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide (CID 23375024) is N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide is CCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)C1(NC(C)=O)Nc1ccccc1.
What is the InChIKey of N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is PIVBYBGUDBLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-3-4-5-6-7-8-9-10-11-18-23-27-29(30-24(2)34,31-25-19-14-12-15-20-25)28(35)33(32-27)26-21-16-13-17-22-26/h12-17,19-22,31H,3-11,18,23H2,1-2H3,(H,30,34).
What are the key properties of N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide?
N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 476.67 g/mol, XLogP of 6.64, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 23375024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).