2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C21H27ClN4O3 — CID 75393142

IUPAC2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESC=CCOc1ccc(CNc2cnn(CC(=O)N3CC(C)OC(C)C3)c2)cc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-4-7-28-20-6-5-17(8-19(20)22)9-23-18-10-24-26(13-18)14-21(27)25-11-15(2)29-16(3)12-25/h4-6,8,10,13,15-16,23H,1,7,9,11-12,14H2,2-3H3
InChIKeyAYNZMBUXLFJFJE-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.35
Rot. Bonds8

About 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 75393142) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID75393142
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESC=CCOc1ccc(CNc2cnn(CC(=O)N3CC(C)OC(C)C3)c2)cc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-4-7-28-20-6-5-17(8-19(20)22)9-23-18-10-24-26(13-18)14-21(27)25-11-15(2)29-16(3)12-25/h4-6,8,10,13,15-16,23H,1,7,9,11-12,14H2,2-3H3
InChIKeyAYNZMBUXLFJFJE-UHFFFAOYSA-N
XLogP3.35
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 75393142) is 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is C=CCOc1ccc(CNc2cnn(CC(=O)N3CC(C)OC(C)C3)c2)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is AYNZMBUXLFJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-4-7-28-20-6-5-17(8-19(20)22)9-23-18-10-24-26(13-18)14-21(27)25-11-15(2)29-16(3)12-25/h4-6,8,10,13,15-16,23H,1,7,9,11-12,14H2,2-3H3.
What are the key properties of 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 418.93 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 75393142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).