2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C24H27FN4O2 — CID 38068271

IUPAC2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(-c2ccc(F)cc2)cc1CNCc1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C24H27FN4O2/c1-18-20(16-29(27-18)22-10-8-21(25)9-11-22)15-26-14-19-6-2-3-7-23(19)31-17-24(30)28-12-4-5-13-28/h2-3,6-11,16,26H,4-5,12-15,17H2,1H3
InChIKeySJJVWWZRAPSXRJ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.61
Rot. Bonds8

About 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 38068271) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID38068271
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(-c2ccc(F)cc2)cc1CNCc1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C24H27FN4O2/c1-18-20(16-29(27-18)22-10-8-21(25)9-11-22)15-26-14-19-6-2-3-7-23(19)31-17-24(30)28-12-4-5-13-28/h2-3,6-11,16,26H,4-5,12-15,17H2,1H3
InChIKeySJJVWWZRAPSXRJ-UHFFFAOYSA-N
XLogP3.61
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 38068271) is 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is Cc1nn(-c2ccc(F)cc2)cc1CNCc1ccccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is SJJVWWZRAPSXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-18-20(16-29(27-18)22-10-8-21(25)9-11-22)15-26-14-19-6-2-3-7-23(19)31-17-24(30)28-12-4-5-13-28/h2-3,6-11,16,26H,4-5,12-15,17H2,1H3.
What are the key properties of 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 422.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 38068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).