1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine

C27H34Cl2N4 — CID 25065459

IUPAC1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine
SMILESCc1ccc(-c2cc(CCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)nn2C(C)(C)C)cc1
InChIInChI=1S/C27H34Cl2N4/c1-20-7-9-21(10-8-20)26-18-22(30-33(26)27(2,3)4)6-5-13-31-14-16-32(17-15-31)23-11-12-24(28)25(29)19-23/h7-12,18-19H,5-6,13-17H2,1-4H3
InChIKeyZXDPVAXYVAPACH-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.68
Rot. Bonds6

About 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine

1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine (PubChem CID 25065459) has the molecular formula C27H34Cl2N4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine
PubChem CID25065459
Molecular FormulaC27H34Cl2N4
Molecular Weight485.50 g/mol
Exact Mass484.22
IUPAC Name1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine
SMILESCc1ccc(-c2cc(CCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)nn2C(C)(C)C)cc1
InChIInChI=1S/C27H34Cl2N4/c1-20-7-9-21(10-8-20)26-18-22(30-33(26)27(2,3)4)6-5-13-31-14-16-32(17-15-31)23-11-12-24(28)25(29)19-23/h7-12,18-19H,5-6,13-17H2,1-4H3
InChIKeyZXDPVAXYVAPACH-UHFFFAOYSA-N
XLogP6.68
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine?
The IUPAC name of 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine (CID 25065459) is 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine.
What is the SMILES notation for 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine?
The canonical SMILES for 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine is Cc1ccc(-c2cc(CCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)nn2C(C)(C)C)cc1.
What is the InChIKey of 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine?
The InChIKey is ZXDPVAXYVAPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4/c1-20-7-9-21(10-8-20)26-18-22(30-33(26)27(2,3)4)6-5-13-31-14-16-32(17-15-31)23-11-12-24(28)25(29)19-23/h7-12,18-19H,5-6,13-17H2,1-4H3.
What are the key properties of 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine?
1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine has a molecular weight of 485.50 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine is sourced from PubChem (CID 25065459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).