N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine

C21H31F2N5 — CID 47052406

IUPACN-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine
SMILESCCN1CCN(C(C)CNCc2c(C)nn(-c3ccc(F)cc3F)c2C)CC1
InChIInChI=1S/C21H31F2N5/c1-5-26-8-10-27(11-9-26)15(2)13-24-14-19-16(3)25-28(17(19)4)21-7-6-18(22)12-20(21)23/h6-7,12,15,24H,5,8-11,13-14H2,1-4H3
InChIKeyLEQXQAKXZGBTSM-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.88
Rot. Bonds7

About N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine

N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine (PubChem CID 47052406) has the molecular formula C21H31F2N5 and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine
PubChem CID47052406
Molecular FormulaC21H31F2N5
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC NameN-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine
SMILESCCN1CCN(C(C)CNCc2c(C)nn(-c3ccc(F)cc3F)c2C)CC1
InChIInChI=1S/C21H31F2N5/c1-5-26-8-10-27(11-9-26)15(2)13-24-14-19-16(3)25-28(17(19)4)21-7-6-18(22)12-20(21)23/h6-7,12,15,24H,5,8-11,13-14H2,1-4H3
InChIKeyLEQXQAKXZGBTSM-UHFFFAOYSA-N
XLogP2.88
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine (CID 47052406) is N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine is CCN1CCN(C(C)CNCc2c(C)nn(-c3ccc(F)cc3F)c2C)CC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine?
The InChIKey is LEQXQAKXZGBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5/c1-5-26-8-10-27(11-9-26)15(2)13-24-14-19-16(3)25-28(17(19)4)21-7-6-18(22)12-20(21)23/h6-7,12,15,24H,5,8-11,13-14H2,1-4H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine?
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine has a molecular weight of 391.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(4-ethylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 47052406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).