N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine

C29H39F2N5 — CID 42690460

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccccc1F
InChIInChI=1S/C29H39F2N5/c1-4-10-28-26(22-34(15-5-2)21-23-11-7-8-14-27(23)31)29(35-18-16-33(6-3)17-19-35)36(32-28)25-13-9-12-24(30)20-25/h7-9,11-14,20H,4-6,10,15-19,21-22H2,1-3H3
InChIKeyHXNODASQHOELFH-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.66
Rot. Bonds11

About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine (PubChem CID 42690460) has the molecular formula C29H39F2N5 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine
PubChem CID42690460
Molecular FormulaC29H39F2N5
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccccc1F
InChIInChI=1S/C29H39F2N5/c1-4-10-28-26(22-34(15-5-2)21-23-11-7-8-14-27(23)31)29(35-18-16-33(6-3)17-19-35)36(32-28)25-13-9-12-24(30)20-25/h7-9,11-14,20H,4-6,10,15-19,21-22H2,1-3H3
InChIKeyHXNODASQHOELFH-UHFFFAOYSA-N
XLogP5.66
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine (CID 42690460) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccccc1F.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is HXNODASQHOELFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5/c1-4-10-28-26(22-34(15-5-2)21-23-11-7-8-14-27(23)31)29(35-18-16-33(6-3)17-19-35)36(32-28)25-13-9-12-24(30)20-25/h7-9,11-14,20H,4-6,10,15-19,21-22H2,1-3H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 495.66 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 42690460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).