2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol

C21H30F2N4O — CID 45190530

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
SMILESCCCn1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c(C)n1
InChIInChI=1S/C21H30F2N4O/c1-3-7-27-14-18(16(2)24-27)13-25-8-9-26(19(15-25)6-10-28)12-17-4-5-20(22)21(23)11-17/h4-5,11,14,19,28H,3,6-10,12-13,15H2,1-2H3
InChIKeyJMSZVSHGPHLWNS-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.95
Rot. Bonds8

About 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45190530) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45190530
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
SMILESCCCn1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c(C)n1
InChIInChI=1S/C21H30F2N4O/c1-3-7-27-14-18(16(2)24-27)13-25-8-9-26(19(15-25)6-10-28)12-17-4-5-20(22)21(23)11-17/h4-5,11,14,19,28H,3,6-10,12-13,15H2,1-2H3
InChIKeyJMSZVSHGPHLWNS-UHFFFAOYSA-N
XLogP2.95
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol (CID 45190530) is 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol is CCCn1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c(C)n1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is JMSZVSHGPHLWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-3-7-27-14-18(16(2)24-27)13-25-8-9-26(19(15-25)6-10-28)12-17-4-5-20(22)21(23)11-17/h4-5,11,14,19,28H,3,6-10,12-13,15H2,1-2H3.
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 392.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45190530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).