N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide

C29H32N6O3 — CID 54260555

IUPACN-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide
SMILESCCN(CC)c1ccc(NC2(NC(C)=O)C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C29H32N6O3/c1-5-34(6-2)24-17-18-25(20(3)19-24)32-29(31-21(4)36)27(30-26(37)22-13-9-7-10-14-22)33-35(28(29)38)23-15-11-8-12-16-23/h7-19,32H,5-6H2,1-4H3,(H,31,36)(H,30,33,37)
InChIKeyRDEWKJULPXXHTH-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.88
Rot. Bonds8

About N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide

N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide (PubChem CID 54260555) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide
PubChem CID54260555
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide
SMILESCCN(CC)c1ccc(NC2(NC(C)=O)C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C29H32N6O3/c1-5-34(6-2)24-17-18-25(20(3)19-24)32-29(31-21(4)36)27(30-26(37)22-13-9-7-10-14-22)33-35(28(29)38)23-15-11-8-12-16-23/h7-19,32H,5-6H2,1-4H3,(H,31,36)(H,30,33,37)
InChIKeyRDEWKJULPXXHTH-UHFFFAOYSA-N
XLogP3.88
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
The IUPAC name of N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide (CID 54260555) is N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide.
What is the SMILES notation for N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
The canonical SMILES for N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide is CCN(CC)c1ccc(NC2(NC(C)=O)C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
The InChIKey is RDEWKJULPXXHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-34(6-2)24-17-18-25(20(3)19-24)32-29(31-21(4)36)27(30-26(37)22-13-9-7-10-14-22)33-35(28(29)38)23-15-11-8-12-16-23/h7-19,32H,5-6H2,1-4H3,(H,31,36)(H,30,33,37).
What are the key properties of N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-4-[4-(diethylamino)-2-methylanilino]-5-oxo-1-phenylpyrazol-3-yl]benzamide is sourced from PubChem (CID 54260555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).