N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine

C25H33N5 — CID 59446755

IUPACN,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
SMILESCN(C)CCC(c1ccc(-c2cn[nH]c2)cc1)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C25H33N5/c1-28(2)12-11-25(21-9-7-20(8-10-21)23-18-26-27-19-23)22-5-4-6-24(17-22)30-15-13-29(3)14-16-30/h4-10,17-19,25H,11-16H2,1-3H3,(H,26,27)
InChIKeyAOOISNIOXDWYJE-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.91
Rot. Bonds7

About N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine

N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine (PubChem CID 59446755) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
PubChem CID59446755
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC NameN,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
SMILESCN(C)CCC(c1ccc(-c2cn[nH]c2)cc1)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C25H33N5/c1-28(2)12-11-25(21-9-7-20(8-10-21)23-18-26-27-19-23)22-5-4-6-24(17-22)30-15-13-29(3)14-16-30/h4-10,17-19,25H,11-16H2,1-3H3,(H,26,27)
InChIKeyAOOISNIOXDWYJE-UHFFFAOYSA-N
XLogP3.91
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine (CID 59446755) is N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine is CN(C)CCC(c1ccc(-c2cn[nH]c2)cc1)c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The InChIKey is AOOISNIOXDWYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5/c1-28(2)12-11-25(21-9-7-20(8-10-21)23-18-26-27-19-23)22-5-4-6-24(17-22)30-15-13-29(3)14-16-30/h4-10,17-19,25H,11-16H2,1-3H3,(H,26,27).
What are the key properties of N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine has a molecular weight of 403.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine is sourced from PubChem (CID 59446755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).