1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone

C30H35N5O — CID 164614168

IUPAC1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone
SMILESCN1CCN(c2ccc(C3=NN(C(=O)Cc4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C30H35N5O/c1-32(2)26-13-11-25(12-14-26)29-22-28(31-35(29)30(36)21-23-7-5-4-6-8-23)24-9-15-27(16-10-24)34-19-17-33(3)18-20-34/h4-16,29H,17-22H2,1-3H3
InChIKeyNWWQODQDHVWWFG-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.42
Rot. Bonds6

About 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone

1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone (PubChem CID 164614168) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone
PubChem CID164614168
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone
SMILESCN1CCN(c2ccc(C3=NN(C(=O)Cc4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C30H35N5O/c1-32(2)26-13-11-25(12-14-26)29-22-28(31-35(29)30(36)21-23-7-5-4-6-8-23)24-9-15-27(16-10-24)34-19-17-33(3)18-20-34/h4-16,29H,17-22H2,1-3H3
InChIKeyNWWQODQDHVWWFG-UHFFFAOYSA-N
XLogP4.42
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone (CID 164614168) is 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone is CN1CCN(c2ccc(C3=NN(C(=O)Cc4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone?
The InChIKey is NWWQODQDHVWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-32(2)26-13-11-25(12-14-26)29-22-28(31-35(29)30(36)21-23-7-5-4-6-8-23)24-9-15-27(16-10-24)34-19-17-33(3)18-20-34/h4-16,29H,17-22H2,1-3H3.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone?
1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone has a molecular weight of 481.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-2-phenylethanone is sourced from PubChem (CID 164614168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).