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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Related Compounds

Sant-1
CID 6878030
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
5-(2-Aminoanilino)-1,3-diphenylpyrazole
CID 2416350
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
1-methyl-5-(4-phenylpiperazino)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 5172209
2,5-Dimethyl-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine
CID 3238322
5-[4-(2-fluorophenyl)piperazino]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3374024
1-methyl-3-(trifluoromethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazino}-1H-pyrazole-4-carbonitrile
CID 3706236
3-(3,5-Dimethyl-1-pyrazolyl)-6-[4-(4-fluorophenyl)-1-piperazinyl]-1,2,4,5-tetrazine
CID 3811783
3-methyl-1-phenyl-5-(1-piperidinyl)-1H-pyrazole-4-carbaldehyde oxime
CID 5342120
1-{1-[(4-Fluorophenyl)methyl]-4-methyl-1H-[1,2,3]triazolo[4,5-D]pyridazin-7-YL}-4-phenylpiperazine
CID 16013965

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).