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

C24H31N5O — CID 164627215

IUPAC1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H31N5O/c1-18(30)29-24(20-7-9-21(10-8-20)26(2)3)17-23(25-29)19-5-11-22(12-6-19)28-15-13-27(4)14-16-28/h5-12,24H,13-17H2,1-4H3
InChIKeyWXZXEGAYIIEBQB-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.20
Rot. Bonds4

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

1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 164627215) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID164627215
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H31N5O/c1-18(30)29-24(20-7-9-21(10-8-20)26(2)3)17-23(25-29)19-5-11-22(12-6-19)28-15-13-27(4)14-16-28/h5-12,24H,13-17H2,1-4H3
InChIKeyWXZXEGAYIIEBQB-UHFFFAOYSA-N
XLogP3.20
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.20
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]ethanone?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 164627215) is 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is WXZXEGAYIIEBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-18(30)29-24(20-7-9-21(10-8-20)26(2)3)17-23(25-29)19-5-11-22(12-6-19)28-15-13-27(4)14-16-28/h5-12,24H,13-17H2,1-4H3.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 405.55 g/mol, XLogP of 3.20, 4 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]ethanone is sourced from PubChem (CID 164627215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).