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

C25H34FN5S — CID 42690237

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
SMILESCCN1CCN(c2c(CN(Cc3ccsc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C25H34FN5S/c1-5-28-10-12-29(13-11-28)25-24(17-30(19(2)3)16-21-9-14-32-18-21)20(4)27-31(25)23-8-6-7-22(26)15-23/h6-9,14-15,18-19H,5,10-13,16-17H2,1-4H3
InChIKeyCCZNKZXFBYPMJX-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.93
Rot. Bonds8

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

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine (PubChem CID 42690237) has the molecular formula C25H34FN5S and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
PubChem CID42690237
Molecular FormulaC25H34FN5S
Molecular Weight455.65 g/mol
Exact Mass455.25
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
SMILESCCN1CCN(c2c(CN(Cc3ccsc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C25H34FN5S/c1-5-28-10-12-29(13-11-28)25-24(17-30(19(2)3)16-21-9-14-32-18-21)20(4)27-31(25)23-8-6-7-22(26)15-23/h6-9,14-15,18-19H,5,10-13,16-17H2,1-4H3
InChIKeyCCZNKZXFBYPMJX-UHFFFAOYSA-N
XLogP4.93
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine (CID 42690237) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine is CCN1CCN(c2c(CN(Cc3ccsc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
The InChIKey is CCZNKZXFBYPMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5S/c1-5-28-10-12-29(13-11-28)25-24(17-30(19(2)3)16-21-9-14-32-18-21)20(4)27-31(25)23-8-6-7-22(26)15-23/h6-9,14-15,18-19H,5,10-13,16-17H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine has a molecular weight of 455.65 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 42690237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).