3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

C21H30FN7O — CID 112828850

IUPAC3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C21H30FN7O/c1-17-23-24-25-29(17)20(16-18-5-4-6-19(22)15-18)21(30)28-13-11-27(12-14-28)10-9-26-7-2-3-8-26/h4-6,15,20H,2-3,7-14,16H2,1H3
InChIKeyBNCFJOGCTJFWIB-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.14
Rot. Bonds7

About 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 112828850) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
PubChem CID112828850
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C21H30FN7O/c1-17-23-24-25-29(17)20(16-18-5-4-6-19(22)15-18)21(30)28-13-11-27(12-14-28)10-9-26-7-2-3-8-26/h4-6,15,20H,2-3,7-14,16H2,1H3
InChIKeyBNCFJOGCTJFWIB-UHFFFAOYSA-N
XLogP1.14
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (CID 112828850) is 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is BNCFJOGCTJFWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O/c1-17-23-24-25-29(17)20(16-18-5-4-6-19(22)15-18)21(30)28-13-11-27(12-14-28)10-9-26-7-2-3-8-26/h4-6,15,20H,2-3,7-14,16H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 415.52 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112828850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).