N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine

C29H40FN5 — CID 42690457

IUPACN-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccccc1
InChIInChI=1S/C29H40FN5/c1-4-11-28-27(23-33(16-5-2)22-24-12-8-7-9-13-24)29(34-19-17-32(6-3)18-20-34)35(31-28)26-15-10-14-25(30)21-26/h7-10,12-15,21H,4-6,11,16-20,22-23H2,1-3H3
InChIKeyXYJYQRSRVZQAMK-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.52
Rot. Bonds11

About N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine

N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 42690457) has the molecular formula C29H40FN5 and a molecular weight of 477.67 g/mol. Its IUPAC name is N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID42690457
Molecular FormulaC29H40FN5
Molecular Weight477.67 g/mol
Exact Mass477.33
IUPAC NameN-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccccc1
InChIInChI=1S/C29H40FN5/c1-4-11-28-27(23-33(16-5-2)22-24-12-8-7-9-13-24)29(34-19-17-32(6-3)18-20-34)35(31-28)26-15-10-14-25(30)21-26/h7-10,12-15,21H,4-6,11,16-20,22-23H2,1-3H3
InChIKeyXYJYQRSRVZQAMK-UHFFFAOYSA-N
XLogP5.52
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine (CID 42690457) is N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XYJYQRSRVZQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5/c1-4-11-28-27(23-33(16-5-2)22-24-12-8-7-9-13-24)29(34-19-17-32(6-3)18-20-34)35(31-28)26-15-10-14-25(30)21-26/h7-10,12-15,21H,4-6,11,16-20,22-23H2,1-3H3.
What are the key properties of N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine?
N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 477.67 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 42690457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).