1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine

C17H25N5S — CID 120967450

IUPAC1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine
SMILESCn1cc(-c2ccc(CN3CCC(N4CCNCC4)C3)s2)cn1
InChIInChI=1S/C17H25N5S/c1-20-11-14(10-19-20)17-3-2-16(23-17)13-21-7-4-15(12-21)22-8-5-18-6-9-22/h2-3,10-11,15,18H,4-9,12-13H2,1H3
InChIKeyIILJCTPMXPRUBQ-UHFFFAOYSA-N
MW331.49 g/mol
LogP1.63
Rot. Bonds4

About 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine

1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120967450) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine
PubChem CID120967450
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine
SMILESCn1cc(-c2ccc(CN3CCC(N4CCNCC4)C3)s2)cn1
InChIInChI=1S/C17H25N5S/c1-20-11-14(10-19-20)17-3-2-16(23-17)13-21-7-4-15(12-21)22-8-5-18-6-9-22/h2-3,10-11,15,18H,4-9,12-13H2,1H3
InChIKeyIILJCTPMXPRUBQ-UHFFFAOYSA-N
XLogP1.63
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine (CID 120967450) is 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine is Cn1cc(-c2ccc(CN3CCC(N4CCNCC4)C3)s2)cn1.
What is the InChIKey of 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is IILJCTPMXPRUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-20-11-14(10-19-20)17-3-2-16(23-17)13-21-7-4-15(12-21)22-8-5-18-6-9-22/h2-3,10-11,15,18H,4-9,12-13H2,1H3.
What are the key properties of 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine?
1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 331.49 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120967450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).