[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C19H26N4O3 — CID 127245257

IUPAC[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOc1ccc(CN(C)CC2(O)CCN(C(=O)c3ccnn3C)C2)cc1
InChIInChI=1S/C19H26N4O3/c1-21(12-15-4-6-16(26-3)7-5-15)13-19(25)9-11-23(14-19)18(24)17-8-10-20-22(17)2/h4-8,10,25H,9,11-14H2,1-3H3
InChIKeyFHJCJORBVPSWJJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.14
Rot. Bonds6

About [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 127245257) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID127245257
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOc1ccc(CN(C)CC2(O)CCN(C(=O)c3ccnn3C)C2)cc1
InChIInChI=1S/C19H26N4O3/c1-21(12-15-4-6-16(26-3)7-5-15)13-19(25)9-11-23(14-19)18(24)17-8-10-20-22(17)2/h4-8,10,25H,9,11-14H2,1-3H3
InChIKeyFHJCJORBVPSWJJ-UHFFFAOYSA-N
XLogP1.14
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 127245257) is [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is COc1ccc(CN(C)CC2(O)CCN(C(=O)c3ccnn3C)C2)cc1.
What is the InChIKey of [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is FHJCJORBVPSWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-21(12-15-4-6-16(26-3)7-5-15)13-19(25)9-11-23(14-19)18(24)17-8-10-20-22(17)2/h4-8,10,25H,9,11-14H2,1-3H3.
What are the key properties of [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 358.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 127245257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).